N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide

C24H20ClN3O — CID 1047229

IUPACN-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(NCc2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C24H20ClN3O/c25-19-11-12-20-21(26-15-17-7-3-1-4-8-17)14-23(28-22(20)13-19)24(29)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,26,28)(H,27,29)
InChIKeySSNPARXOHSZTTM-UHFFFAOYSA-N
MW401.90 g/mol
LogP5.43
Rot. Bonds6

About N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide

N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide (PubChem CID 1047229) has the molecular formula C24H20ClN3O and a molecular weight of 401.90 g/mol. Its IUPAC name is N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide
PubChem CID1047229
Molecular FormulaC24H20ClN3O
Molecular Weight401.90 g/mol
Exact Mass401.13
IUPAC NameN-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(NCc2ccccc2)c2ccc(Cl)cc2n1
InChIInChI=1S/C24H20ClN3O/c25-19-11-12-20-21(26-15-17-7-3-1-4-8-17)14-23(28-22(20)13-19)24(29)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,26,28)(H,27,29)
InChIKeySSNPARXOHSZTTM-UHFFFAOYSA-N
XLogP5.43
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.90
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-methylquinoline-2-carboxamide
CID 164678694
N-benzyl-2-chloro-7-fluoroquinolin-4-amine
CID 130992176
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
5-N-benzyl-3-N-(2,4-dichlorophenyl)-1H-pyrazole-3,5-dicarboxamide
CID 58810330
4-(methylamino)-N-(1H-pyrazol-4-ylmethyl)quinoline-2-carboxamide
CID 63375555
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
N-benzyl-2-(4-chloro-2-fluorophenyl)acetamide
CID 56920126
2-N-benzyl-4-N-[(4-chlorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085399
7-chloro-2-methyl-N-(pyridin-3-ylmethyl)quinolin-4-amine
CID 719910
6-(benzylamino)-N-(5-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368304
2-(5-chloro-2-fluorophenyl)-N-(pyridin-3-ylmethyl)quinolin-4-amine
CID 70660144
2-(2,4-dichlorophenyl)-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4162780

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide?
The IUPAC name of N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide (CID 1047229) is N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide.
What is the SMILES notation for N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide?
The canonical SMILES for N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide is O=C(NCc1ccccc1)c1cc(NCc2ccccc2)c2ccc(Cl)cc2n1.
What is the InChIKey of N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide?
The InChIKey is SSNPARXOHSZTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O/c25-19-11-12-20-21(26-15-17-7-3-1-4-8-17)14-23(28-22(20)13-19)24(29)27-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,26,28)(H,27,29).
What are the key properties of N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide?
N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide has a molecular weight of 401.90 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(benzylamino)-7-chloroquinoline-2-carboxamide is sourced from PubChem (CID 1047229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).