N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide

C27H27N3O4 — CID 20854384

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H27N3O4/c1-32-20-11-9-19(10-12-20)29-26-17-22(21-6-4-5-7-23(21)30-26)27(31)28-15-14-18-8-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyZBNKKMVUPBTWGO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (PubChem CID 20854384) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
PubChem CID20854384
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
SMILESCOc1ccc(Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIInChI=1S/C27H27N3O4/c1-32-20-11-9-19(10-12-20)29-26-17-22(21-6-4-5-7-23(21)30-26)27(31)28-15-14-18-8-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyZBNKKMVUPBTWGO-UHFFFAOYSA-N
XLogP4.98
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyanilino)-N-(2-phenylethyl)quinoline-4-carboxamide
CID 15990753
2-(4-methoxyanilino)-N-[2-(4-methylphenyl)ethyl]quinoline-4-carboxamide
CID 20854390
N-[(4-chlorophenyl)methyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854379
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854614
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-naphthalen-1-ylquinoline-4-carboxamide
CID 2353295
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492
N-(2,2-dimethoxyethyl)-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 46253310
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 17374071
2-(3,4-dimethoxyanilino)quinoline-4-carboxylic acid
CID 5076484
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143
N'-(2-chloroacetyl)-2-(4-methoxyanilino)quinoline-4-carbohydrazide
CID 14892420
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 3579691

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide (CID 20854384) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is COc1ccc(Nc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
The InChIKey is ZBNKKMVUPBTWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-32-20-11-9-19(10-12-20)29-26-17-22(21-6-4-5-7-23(21)30-26)27(31)28-15-14-18-8-13-24(33-2)25(16-18)34-3/h4-13,16-17H,14-15H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide is sourced from PubChem (CID 20854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).