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

C28H29N3O5 — CID 18592297

IUPAC2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(OC)c(OC)c3)cc3ccc(C)cc32)cc1
InChIInChI=1S/C28H29N3O5/c1-18-5-6-19-14-20(16-29-22-9-12-25(35-3)26(15-22)36-4)28(33)31(24(19)13-18)17-27(32)30-21-7-10-23(34-2)11-8-21/h5-15,29H,16-17H2,1-4H3,(H,30,32)
InChIKeySFDUJKZUIYCZIF-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.59
Rot. Bonds9

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

2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 18592297) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID18592297
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(OC)c(OC)c3)cc3ccc(C)cc32)cc1
InChIInChI=1S/C28H29N3O5/c1-18-5-6-19-14-20(16-29-22-9-12-25(35-3)26(15-22)36-4)28(33)31(24(19)13-18)17-27(32)30-21-7-10-23(34-2)11-8-21/h5-15,29H,16-17H2,1-4H3,(H,30,32)
InChIKeySFDUJKZUIYCZIF-UHFFFAOYSA-N
XLogP4.59
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 162004998
N-(2-chlorophenyl)-2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]acetamide
CID 18592296
2-[6,7-dimethoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(4-methylphenyl)acetamide
CID 20922007
2-[3-(anilinomethyl)-7-methoxy-2-oxoquinolin-1-yl]-N-(4-methylphenyl)acetamide
CID 16956547
2-[7-methoxy-3-[2-(4-methylphenyl)ethyl]-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 161123821
2-[6,7-dimethoxy-3-[(4-methylanilino)methyl]-2-oxoquinolin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 18591142
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-[8-(anilinomethyl)-7-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(4-methoxyphenyl)acetamide
CID 18591671
2-[3-(anilinomethyl)-7-methoxy-2-oxoquinolin-1-yl]acetamide
CID 20922056
N-(1,3-benzodioxol-5-yl)-2-[3-[(4-ethylanilino)methyl]-7-methoxy-2-oxoquinolin-1-yl]acetamide
CID 20922034
N-(3,4-difluorophenyl)-2-[7-methoxy-3-[2-(4-methylphenyl)ethyl]-2-oxoquinolin-1-yl]acetamide
CID 159042001

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 18592297) is 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(OC)c(OC)c3)cc3ccc(C)cc32)cc1.
What is the InChIKey of 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is SFDUJKZUIYCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-5-6-19-14-20(16-29-22-9-12-25(35-3)26(15-22)36-4)28(33)31(24(19)13-18)17-27(32)30-21-7-10-23(34-2)11-8-21/h5-15,29H,16-17H2,1-4H3,(H,30,32).
What are the key properties of 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4-dimethoxyanilino)methyl]-7-methyl-2-oxoquinolin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 18592297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).