N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide

C26H27ClN4O3 — CID 134244076

IUPACN-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C26H27ClN4O3/c1-34-21-12-13-23(22(16-21)26(33)29-20-10-8-19(27)9-11-20)30-25(32)18-6-4-17(5-7-18)24(28)31-14-2-3-15-31/h4-13,16,25,28,30,32H,2-3,14-15H2,1H3,(H,29,33)/b28-24-
InChIKeyOHSGDGYAUDWRPB-COOPMVRXSA-N
MW478.98 g/mol
LogP5.13
Rot. Bonds7

About N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide

N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide (PubChem CID 134244076) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
PubChem CID134244076
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC NameN-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1
InChIInChI=1S/C26H27ClN4O3/c1-34-21-12-13-23(22(16-21)26(33)29-20-10-8-19(27)9-11-20)30-25(32)18-6-4-17(5-7-18)24(28)31-14-2-3-15-31/h4-13,16,25,28,30,32H,2-3,14-15H2,1H3,(H,29,33)/b28-24-
InChIKeyOHSGDGYAUDWRPB-COOPMVRXSA-N
XLogP5.13
TPSA97.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
N-(4-chlorophenyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728034
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
2-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide;N-(4-chlorophenyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(4-chlorophenyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 160600543
N-(4-chlorophenyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728023
5-chloro-N-(4-chlorophenyl)-2-[2-oxo-2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide
CID 158539100
5-chloro-N-(4-chlorophenyl)-3-(dimethylamino)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727814
4-(4-acetylpiperidine-1-carboximidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]-4-methoxyphenyl]-2-fluorobenzamide;hydrate
CID 158897854
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
5-fluoro-N-(4-methylphenyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 89063340
4-(azetidine-1-carboximidoyl)-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluorobenzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(piperidine-1-carboximidoyl)benzamide;N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-fluoro-4-(pyrrolidine-1-carboximidoyl)benzamide
CID 160964311

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide (CID 134244076) is N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide is [H]/N=C(/c1ccc(C(O)Nc2ccc(OC)cc2C(=O)Nc2ccc(Cl)cc2)cc1)N1CCCC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide?
The InChIKey is OHSGDGYAUDWRPB-COOPMVRXSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-34-21-12-13-23(22(16-21)26(33)29-20-10-8-19(27)9-11-20)30-25(32)18-6-4-17(5-7-18)24(28)31-14-2-3-15-31/h4-13,16,25,28,30,32H,2-3,14-15H2,1H3,(H,29,33)/b28-24-.
What are the key properties of N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide?
N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide has a molecular weight of 478.98 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[hydroxy-[4-(pyrrolidine-1-carboximidoyl)phenyl]methyl]amino]-5-methoxybenzamide is sourced from PubChem (CID 134244076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).