N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide

C23H22ClN5O3 — CID 22601604

IUPACN-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCCNC(C)=O)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-14(30)26-7-8-27-23(31)18-13-28-20-5-3-15(11-25)9-17(20)22(18)29-12-16-4-6-21(32-2)19(24)10-16/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyIXELNAWGJZRKPQ-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.25
Rot. Bonds8

About N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide

N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide (PubChem CID 22601604) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
PubChem CID22601604
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC NameN-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
SMILESCOc1ccc(CNc2c(C(=O)NCCNC(C)=O)cnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C23H22ClN5O3/c1-14(30)26-7-8-27-23(31)18-13-28-20-5-3-15(11-25)9-17(20)22(18)29-12-16-4-6-21(32-2)19(24)10-16/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyIXELNAWGJZRKPQ-UHFFFAOYSA-N
XLogP3.25
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-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

4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(2-hydroxyethylamino)methyl]quinoline-6-carbonitrile
CID 22601561
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-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-8-ethylquinoline-3-carboxylic acid
CID 22601621
ethyl 6-cyano-4-[[3-(iodomethyl)-4-methoxyphenyl]methylamino]quinoline-3-carboxylate
CID 89360155
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-(4-cyanobutyl)quinoline-3-carboxamide
CID 90910028
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(pentan-2-ylamino)methyl]quinoline-6-carbonitrile
CID 21082114

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide (CID 22601604) is N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide is COc1ccc(CNc2c(C(=O)NCCNC(C)=O)cnc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide?
The InChIKey is IXELNAWGJZRKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c1-14(30)26-7-8-27-23(31)18-13-28-20-5-3-15(11-25)9-17(20)22(18)29-12-16-4-6-21(32-2)19(24)10-16/h3-6,9-10,13H,7-8,12H2,1-2H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide?
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide is sourced from PubChem (CID 22601604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).