3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide

C18H21ClN2O — CID 112985106

IUPAC3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide
SMILESCC(C)CCNc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-13(2)10-11-20-16-6-8-17(9-7-16)21-18(22)14-4-3-5-15(19)12-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyUGJLXAXWJKGKBK-UHFFFAOYSA-N
MW316.83 g/mol
LogP5.05
Rot. Bonds6

About 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide

3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide (PubChem CID 112985106) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide
PubChem CID112985106
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide
SMILESCC(C)CCNc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C18H21ClN2O/c1-13(2)10-11-20-16-6-8-17(9-7-16)21-18(22)14-4-3-5-15(19)12-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyUGJLXAXWJKGKBK-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 4949868
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
3-chloro-N-[4-(hydrazinecarbonyl)phenyl]benzamide
CID 25219116
N-[4-(tert-butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17199504
3-N-(4-bromophenyl)-1-N-(3-methylbutyl)benzene-1,3-dicarboxamide
CID 109056207
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-fluoro-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980338
N-[4-(butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17195208
3-chloro-N-[4-(pyridin-4-ylmethylamino)phenyl]benzamide
CID 112983148
N-(3-acetylphenyl)-5-(3-methylbutylamino)pyridine-2-carboxamide
CID 109195666
3-chloro-N-[5-(2-methylpropylamino)-2-pyridinyl]benzamide
CID 113024131
N-[4-(4-acetylanilino)phenyl]-3-chlorobenzamide
CID 112988228

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide (CID 112985106) is 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide is CC(C)CCNc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide?
The InChIKey is UGJLXAXWJKGKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-13(2)10-11-20-16-6-8-17(9-7-16)21-18(22)14-4-3-5-15(19)12-14/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22).
What are the key properties of 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide?
3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide has a molecular weight of 316.83 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3-methylbutylamino)phenyl]benzamide is sourced from PubChem (CID 112985106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).