5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane

C29H34ClN5O3 — CID 142175077

IUPAC5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
SMILESCC.CC.[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C
InChIInChI=1S/C25H22ClN5O3.2C2H6/c1-5-15-6-11-21(28-14-15)29-25(33)19-12-18(26)13-20(34-4)22(19)30-24(32)17-9-7-16(8-10-17)23(27)31(2)3;2*1-2/h1,6-14,27H,2-4H3,(H,30,32)(H,28,29,33);2*1-2H3/b27-23-;;
InChIKeyQSMRAEKUFKXMDE-CJCCHCNLSA-N
MW536.08 g/mol
LogP6.17
Rot. Bonds6

About 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane

5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane (PubChem CID 142175077) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane.

Molecular Properties

Compound Name5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
PubChem CID142175077
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
SMILESCC.CC.[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C
InChIInChI=1S/C25H22ClN5O3.2C2H6/c1-5-15-6-11-21(28-14-15)29-25(33)19-12-18(26)13-20(34-4)22(19)30-24(32)17-9-7-16(8-10-17)23(27)31(2)3;2*1-2/h1,6-14,27H,2-4H3,(H,30,32)(H,28,29,33);2*1-2H3/b27-23-;;
InChIKeyQSMRAEKUFKXMDE-CJCCHCNLSA-N
XLogP6.17
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 142175186
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758
N-[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]phenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10115724
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 10140051
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
CID 142175187
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane?
The IUPAC name of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane (CID 142175077) is 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane.
What is the SMILES notation for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane?
The canonical SMILES for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane is CC.CC.[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(C#C)cn2)cc1)N(C)C.
What is the InChIKey of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane?
The InChIKey is QSMRAEKUFKXMDE-CJCCHCNLSA-N. The full InChI is InChI=1S/C25H22ClN5O3.2C2H6/c1-5-15-6-11-21(28-14-15)29-25(33)19-12-18(26)13-20(34-4)22(19)30-24(32)17-9-7-16(8-10-17)23(27)31(2)3;2*1-2/h1,6-14,27H,2-4H3,(H,30,32)(H,28,29,33);2*1-2H3/b27-23-;;.
What are the key properties of 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane?
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane has a molecular weight of 536.08 g/mol, XLogP of 6.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane is sourced from PubChem (CID 142175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).