3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide

C21H24ClN3O3 — CID 55868514

IUPAC3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O3/c1-3-14(2)20(27)25-18-9-4-6-15(10-18)12-23-19(26)13-24-21(28)16-7-5-8-17(22)11-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyJULHJQAXRHRSQK-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.37
Rot. Bonds8

About 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide

3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide (PubChem CID 55868514) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
PubChem CID55868514
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CNC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H24ClN3O3/c1-3-14(2)20(27)25-18-9-4-6-15(10-18)12-23-19(26)13-24-21(28)16-7-5-8-17(22)11-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27)
InChIKeyJULHJQAXRHRSQK-UHFFFAOYSA-N
XLogP3.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide 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

3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
3-chloro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294554
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
3-chloro-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]benzamide
CID 47005544
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
3-chloro-N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 27231758
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119716873
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
3-chloro-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]benzamide
CID 108923896
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 46651307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide (CID 55868514) is 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide is CCC(C)C(=O)Nc1cccc(CNC(=O)CNC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is JULHJQAXRHRSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-14(2)20(27)25-18-9-4-6-15(10-18)12-23-19(26)13-24-21(28)16-7-5-8-17(22)11-16/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)(H,24,28)(H,25,27).
What are the key properties of 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 401.89 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55868514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).