3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide

C16H19ClN2OS — CID 102664298

IUPAC3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
SMILESCCCC(NCc1ccc(C(N)=O)cc1Cl)c1cccs1
InChIInChI=1S/C16H19ClN2OS/c1-2-4-14(15-5-3-8-21-15)19-10-12-7-6-11(16(18)20)9-13(12)17/h3,5-9,14,19H,2,4,10H2,1H3,(H2,18,20)
InChIKeyNWKGEELFBQQEMM-UHFFFAOYSA-N
MW322.86 g/mol
LogP4.13
Rot. Bonds7

About 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide

3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide (PubChem CID 102664298) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
PubChem CID102664298
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
SMILESCCCC(NCc1ccc(C(N)=O)cc1Cl)c1cccs1
InChIInChI=1S/C16H19ClN2OS/c1-2-4-14(15-5-3-8-21-15)19-10-12-7-6-11(16(18)20)9-13(12)17/h3,5-9,14,19H,2,4,10H2,1H3,(H2,18,20)
InChIKeyNWKGEELFBQQEMM-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzamide
CID 102664053
3-chloro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 102664727
1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753
4-[(but-3-en-2-ylamino)methyl]-3-chlorobenzamide
CID 102665091
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
N'-hydroxy-2-(1-thiophen-2-ylbutylamino)ethanimidamide
CID 77031722
3-chloro-4-[[1-(4-chlorophenyl)ethylamino]methyl]benzamide
CID 102664284
5,6-dichloro-N-(1-thiophen-2-ylbutyl)pyridine-3-carboxamide
CID 61381170
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide (CID 102664298) is 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide is CCCC(NCc1ccc(C(N)=O)cc1Cl)c1cccs1.
What is the InChIKey of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide?
The InChIKey is NWKGEELFBQQEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-2-4-14(15-5-3-8-21-15)19-10-12-7-6-11(16(18)20)9-13(12)17/h3,5-9,14,19H,2,4,10H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide?
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide has a molecular weight of 322.86 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide is sourced from PubChem (CID 102664298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).