N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

C28H27ClN4O2 — CID 46091017

IUPACN-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)NCc4cccc(Cl)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-23-11-9-22(10-12-23)32-13-15-33(16-14-32)27-18-25(24-7-2-3-8-26(24)31-27)28(34)30-19-20-5-4-6-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3,(H,30,34)
InChIKeyMQUHXWQQQBZHSL-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.15
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide

N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (PubChem CID 46091017) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
PubChem CID46091017
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
SMILESCOc1ccc(N2CCN(c3cc(C(=O)NCc4cccc(Cl)c4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C28H27ClN4O2/c1-35-23-11-9-22(10-12-23)32-13-15-33(16-14-32)27-18-25(24-7-2-3-8-26(24)31-27)28(34)30-19-20-5-4-6-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3,(H,30,34)
InChIKeyMQUHXWQQQBZHSL-UHFFFAOYSA-N
XLogP5.15
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-methoxybenzamide
CID 15987793
2-chloro-N-[2-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 24683819
5-Chloro-N-[2-(4-ethyl-piperazin-1-yl)-4-methyl-quinolin-6-yl]-2-methoxy-benzamide
CID 15987638
3-(4-Methoxy-phenyl)-N-[4-methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-propionamide
CID 22422406
N-(2-(6-(3-chlorobenzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830387
N-(2-(6-(3-chloro-4-fluorobenzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830388
N-(4-methoxyphenyl)-4-(2-phenylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 141507742
N-(2-methoxyphenyl)-4-(2-phenylquinoline-4-carbonyl)piperazine-1-carboxamide
CID 141507755
4-(2-phenylquinoline-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 141507764
N-{3-[benzyl(methyl)amino]propyl}-2-[(2,4-dimethoxyphenyl)amino]quinoline-4-carboxamide
CID 3398749
2-[(2,4-dimethoxyphenyl)amino]-N-{3-[methyl(phenyl)amino]propyl}quinoline-4-carboxamide
CID 4078661
2-[(2-Methoxyphenyl)amino]-N-[3-(morpholin-4-YL)propyl]quinoline-4-carboxamide
CID 5308129

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide (CID 46091017) is N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is COc1ccc(N2CCN(c3cc(C(=O)NCc4cccc(Cl)c4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
The InChIKey is MQUHXWQQQBZHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2/c1-35-23-11-9-22(10-12-23)32-13-15-33(16-14-32)27-18-25(24-7-2-3-8-26(24)31-27)28(34)30-19-20-5-4-6-21(29)17-20/h2-12,17-18H,13-16,19H2,1H3,(H,30,34).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide?
N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 46091017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).