N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide

C27H26ClN3O4 — CID 18592296

IUPACN-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide
SMILESCOc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1OC
InChIInChI=1S/C27H26ClN3O4/c1-17-8-9-18-13-19(15-29-20-10-11-24(34-2)25(14-20)35-3)27(33)31(23(18)12-17)16-26(32)30-22-7-5-4-6-21(22)28/h4-14,29H,15-16H2,1-3H3,(H,30,32)
InChIKeyMNICESDGYYICAY-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.23
Rot. Bonds8

About N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide

N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide (PubChem CID 18592296) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide
PubChem CID18592296
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC NameN-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide
SMILESCOc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1OC
InChIInChI=1S/C27H26ClN3O4/c1-17-8-9-18-13-19(15-29-20-10-11-24(34-2)25(14-20)35-3)27(33)31(23(18)12-17)16-26(32)30-22-7-5-4-6-21(22)28/h4-14,29H,15-16H2,1-3H3,(H,30,32)
InChIKeyMNICESDGYYICAY-UHFFFAOYSA-N
XLogP5.23
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 18592297
2-[6,7-dimethoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 18591142
2-[6,7-dimethoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(4-methylphenyl)acetamide
CID 20922007
2-[3-(anilinomethyl)-7-methyl-2-oxoquinolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20921998
2-[3-(anilinomethyl)-7-methoxy-2-oxoquinolin-1-yl]-N-(4-methylphenyl)acetamide
CID 16956547
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 162004998
2-[3-[(4-ethylanilino)methyl]-6,7-dimethoxy-2-oxoquinolin-1-yl]-N-phenylacetamide
CID 18591309
2-[7-methoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(2-phenylethyl)acetamide
CID 16956575
2-[6,7-dimethoxy-2-oxo-3-(2-phenylethyl)quinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 160685645
N-(5-chloro-2-methoxyphenyl)-2-[7-methoxy-2-oxo-3-(2-phenylethyl)quinolin-1-yl]acetamide
CID 160506977
2-[6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethyl]-2-oxoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 160777515
2-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(2-methylphenyl)acetamide
CID 18591157

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide (CID 18592296) is N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide is COc1ccc(NCc2cc3ccc(C)cc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1OC.
What is the InChIKey of N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide?
The InChIKey is MNICESDGYYICAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-17-8-9-18-13-19(15-29-20-10-11-24(34-2)25(14-20)35-3)27(33)31(23(18)12-17)16-26(32)30-22-7-5-4-6-21(22)28/h4-14,29H,15-16H2,1-3H3,(H,30,32).
What are the key properties of N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide?
N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide has a molecular weight of 491.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 18592296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).