bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)

C102H100Cl4N20O8 — CID 90696699

IUPACbis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/2C26H26ClN5O2.2C25H24ClN5O2/c2*1-17-5-11-22(21(15-17)26(34)31-23-12-10-20(27)16-29-23)30-25(33)19-8-6-18(7-9-19)24(28)32-13-3-2-4-14-32;2*1-16-4-10-21(20(14-16)25(33)30-22-11-9-19(26)15-28-22)29-24(32)18-7-5-17(6-8-18)23(27)31-12-2-3-13-31/h2*5-12,15-16,28H,2-4,13-14H2,1H3,(H,30,33)(H,29,31,34);2*4-11,14-15,27H,2-3,12-13H2,1H3,(H,29,32)(H,28,30,33)/b2*28-24-;2*27-23-
InChIKeyKOPRMBWRVLELPO-AUOOPUKQSA-N
MW1875.87 g/mol
LogP20.66
Rot. Bonds20

About bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)

bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide) (PubChem CID 90696699) has the molecular formula C102H100Cl4N20O8 and a molecular weight of 1875.87 g/mol. Its IUPAC name is bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide).

Molecular Properties

Compound Namebis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)
PubChem CID90696699
Molecular FormulaC102H100Cl4N20O8
Molecular Weight1875.87 g/mol
Exact Mass1872.68
IUPAC Namebis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/2C26H26ClN5O2.2C25H24ClN5O2/c2*1-17-5-11-22(21(15-17)26(34)31-23-12-10-20(27)16-29-23)30-25(33)19-8-6-18(7-9-19)24(28)32-13-3-2-4-14-32;2*1-16-4-10-21(20(14-16)25(33)30-22-11-9-19(26)15-28-22)29-24(32)18-7-5-17(6-8-18)23(27)31-12-2-3-13-31/h2*5-12,15-16,28H,2-4,13-14H2,1H3,(H,30,33)(H,29,31,34);2*4-11,14-15,27H,2-3,12-13H2,1H3,(H,29,32)(H,28,30,33)/b2*28-24-;2*27-23-
InChIKeyKOPRMBWRVLELPO-AUOOPUKQSA-N
XLogP20.66
TPSA392.72 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.87
LogP ≤ 520.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-ethylbenzamide
CID 44565624
N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728098
N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]-5-methylbenzamide
CID 18728100
N-(5-chloro-2-pyridinyl)-4-[[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]-methylamino]methyl]-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]benzamide
CID 142083604
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-[(3-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);3-methylpyridin-2-amine
CID 157235212
6-amino-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 157595965
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);4-pyrimidin-5-ylaniline
CID 157978722
6-amino-N,N-dimethylpyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N-dimethyl-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide);methane
CID 158320660
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(pyridin-2-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);pyridin-2-amine
CID 158613222
6-amino-N,N-dimethylpyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N,N-dimethyl-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 158805901
4-amino-N,N,3-trimethylbenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;bis(N,N,3-trimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
CID 159097441

Frequently Asked Questions

What is the IUPAC name of bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)?
The IUPAC name of bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide) (CID 90696699) is bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide).
What is the SMILES notation for bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)?
The canonical SMILES for bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide) is [H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.
What is the InChIKey of bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)?
The InChIKey is KOPRMBWRVLELPO-AUOOPUKQSA-N. The full InChI is InChI=1S/2C26H26ClN5O2.2C25H24ClN5O2/c2*1-17-5-11-22(21(15-17)26(34)31-23-12-10-20(27)16-29-23)30-25(33)19-8-6-18(7-9-19)24(28)32-13-3-2-4-14-32;2*1-16-4-10-21(20(14-16)25(33)30-22-11-9-19(26)15-28-22)29-24(32)18-7-5-17(6-8-18)23(27)31-12-2-3-13-31/h2*5-12,15-16,28H,2-4,13-14H2,1H3,(H,30,33)(H,29,31,34);2*4-11,14-15,27H,2-3,12-13H2,1H3,(H,29,32)(H,28,30,33)/b2*28-24-;2*27-23-.
What are the key properties of bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide)?
bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide) has a molecular weight of 1875.87 g/mol, XLogP of 20.66, 20 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide);bis(N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide) is sourced from PubChem (CID 90696699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).