4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide

C23H23ClN4O2 — CID 90910028

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(N)=O)cnc3ccc(CCCCC#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-30-21-9-7-16(12-19(21)24)13-28-22-17-11-15(5-3-2-4-10-25)6-8-20(17)27-14-18(22)23(26)29/h6-9,11-12,14H,2-5,13H2,1H3,(H2,26,29)(H,27,28)
InChIKeyAFESDNIMKXZEMF-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.84
Rot. Bonds9

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide (PubChem CID 90910028) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide
PubChem CID90910028
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(N)=O)cnc3ccc(CCCCC#N)cc23)cc1Cl
InChIInChI=1S/C23H23ClN4O2/c1-30-21-9-7-16(12-19(21)24)13-28-22-17-11-15(5-3-2-4-10-25)6-8-20(17)27-14-18(22)23(26)29/h6-9,11-12,14H,2-5,13H2,1H3,(H2,26,29)(H,27,28)
InChIKeyAFESDNIMKXZEMF-UHFFFAOYSA-N
XLogP4.84
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
CID 70009916
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
[6-chloro-4-[(3,4-dimethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333943
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide (CID 90910028) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide is COc1ccc(CNc2c(C(N)=O)cnc3ccc(CCCCC#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide?
The InChIKey is AFESDNIMKXZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-30-21-9-7-16(12-19(21)24)13-28-22-17-11-15(5-3-2-4-10-25)6-8-20(17)27-14-18(22)23(26)29/h6-9,11-12,14H,2-5,13H2,1H3,(H2,26,29)(H,27,28).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide is sourced from PubChem (CID 90910028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).