N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide

C31H35N3O3 — CID 20854614

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc(Nc3ccc(C(C)C)cc3)nc3ccccc23)cc1OCC
InChIInChI=1S/C31H35N3O3/c1-5-36-28-16-11-22(19-29(28)37-6-2)17-18-32-31(35)26-20-30(34-27-10-8-7-9-25(26)27)33-24-14-12-23(13-15-24)21(3)4/h7-16,19-21H,5-6,17-18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyHBEHNMUVXMVRKE-UHFFFAOYSA-N
MW497.64 g/mol
LogP6.87
Rot. Bonds11

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide (PubChem CID 20854614) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
PubChem CID20854614
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
SMILESCCOc1ccc(CCNC(=O)c2cc(Nc3ccc(C(C)C)cc3)nc3ccccc23)cc1OCC
InChIInChI=1S/C31H35N3O3/c1-5-36-28-16-11-22(19-29(28)37-6-2)17-18-32-31(35)26-20-30(34-27-10-8-7-9-25(26)27)33-24-14-12-23(13-15-24)21(3)4/h7-16,19-21H,5-6,17-18H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyHBEHNMUVXMVRKE-UHFFFAOYSA-N
XLogP6.87
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854384
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-[3-(N-butylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854620
N-[3-(N-ethyl-3-methylanilino)propyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide
CID 20854615
2-amino-N-[2-(3,4-diethoxyphenyl)ethyl]benzamide
CID 119943708
N-[(4-chlorophenyl)methyl]-2-(4-methoxyanilino)quinoline-4-carboxamide
CID 20854379
2-(4-ethylanilino)quinoline-4-carboxylic acid
CID 4166547
N-propyl-2-[4-(trifluoromethyl)anilino]quinoline-4-carboxamide
CID 117079660
N-[2-(3,4-diethoxyphenyl)ethyl]-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 46577690
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)benzamide
CID 1312332

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide (CID 20854614) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide is CCOc1ccc(CCNC(=O)c2cc(Nc3ccc(C(C)C)cc3)nc3ccccc23)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
The InChIKey is HBEHNMUVXMVRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-5-36-28-16-11-22(19-29(28)37-6-2)17-18-32-31(35)26-20-30(34-27-10-8-7-9-25(26)27)33-24-14-12-23(13-15-24)21(3)4/h7-16,19-21H,5-6,17-18H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide has a molecular weight of 497.64 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)quinoline-4-carboxamide is sourced from PubChem (CID 20854614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).