4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide

C15H18ClN3O2 — CID 78796616

IUPAC4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
SMILESCN(CCC#N)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-19(11-3-9-17)14(20)4-2-10-18-15(21)12-5-7-13(16)8-6-12/h5-8H,2-4,10-11H2,1H3,(H,18,21)
InChIKeyDSYJOTCFWLYKGP-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.22
Rot. Bonds7

About 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide (PubChem CID 78796616) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
PubChem CID78796616
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide
SMILESCN(CCC#N)C(=O)CCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O2/c1-19(11-3-9-17)14(20)4-2-10-18-15(21)12-5-7-13(16)8-6-12/h5-8H,2-4,10-11H2,1H3,(H,18,21)
InChIKeyDSYJOTCFWLYKGP-UHFFFAOYSA-N
XLogP2.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[methyl(2-methylpropyl)amino]-4-oxobutyl]benzamide
CID 134058645
N-[4-[(3-amino-4-methylpentyl)-methylamino]-4-oxobutyl]-4-chlorobenzamide
CID 119659439
N-[4-[benzyl(methyl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27665840
N-(2-cyanoethyl)-N-methyl-4-(methylamino)butanamide
CID 60841865
4-chloro-N-[4-[methyl(naphthalen-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 27848251
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
4-chloro-N-[4-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350252
4-chloro-N-[4-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylamino]-4-oxobutyl]benzamide
CID 31350253
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
N-(2-cyanoethyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850594
4-chloro-N-[4-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-4-oxobutyl]benzamide
CID 24682481
N-(2-cyanoethyl)-3-(2,5-dichlorophenyl)sulfanyl-N-methylpropanamide
CID 43289949

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide (CID 78796616) is 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide is CN(CCC#N)C(=O)CCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide?
The InChIKey is DSYJOTCFWLYKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-19(11-3-9-17)14(20)4-2-10-18-15(21)12-5-7-13(16)8-6-12/h5-8H,2-4,10-11H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide has a molecular weight of 307.78 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-cyanoethyl(methyl)amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 78796616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).