2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide

C17H18ClN3O2 — CID 39959067

IUPAC2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide
SMILESC[C@H](NC(=O)CCNC(=O)c1ccccc1Cl)c1cccnc1
InChIInChI=1S/C17H18ClN3O2/c1-12(13-5-4-9-19-11-13)21-16(22)8-10-20-17(23)14-6-2-3-7-15(14)18/h2-7,9,11-12H,8,10H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyXLAFDDWEKPYACA-LBPRGKRZSA-N
MW331.80 g/mol
LogP2.73
Rot. Bonds6

About 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide

2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide (PubChem CID 39959067) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide
PubChem CID39959067
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide
SMILESC[C@H](NC(=O)CCNC(=O)c1ccccc1Cl)c1cccnc1
InChIInChI=1S/C17H18ClN3O2/c1-12(13-5-4-9-19-11-13)21-16(22)8-10-20-17(23)14-6-2-3-7-15(14)18/h2-7,9,11-12H,8,10H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyXLAFDDWEKPYACA-LBPRGKRZSA-N
XLogP2.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]benzamide
CID 51193025
4-(2-chlorophenoxy)-N-(1-pyridin-3-ylethyl)butanamide
CID 49372898
4-(2-chlorophenoxy)-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 94359742
2-methyl-N-[3-oxo-3-(1-pyridin-4-ylethylamino)propyl]benzamide
CID 51231530
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
3-(3-chloro-4-methylphenyl)-N-(1-pyridin-3-ylethyl)propanamide
CID 24642247
3-(3-chloro-4-methylphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 30537602
2-chloro-N-[3-oxo-3-(pentan-3-ylamino)propyl]benzamide
CID 7962772
3-(cyclopropylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404464
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43419974
2-chloro-N-[3-oxo-3-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propyl]benzamide
CID 8733244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide (CID 39959067) is 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide is C[C@H](NC(=O)CCNC(=O)c1ccccc1Cl)c1cccnc1.
What is the InChIKey of 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide?
The InChIKey is XLAFDDWEKPYACA-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-12(13-5-4-9-19-11-13)21-16(22)8-10-20-17(23)14-6-2-3-7-15(14)18/h2-7,9,11-12H,8,10H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide?
2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide has a molecular weight of 331.80 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-oxo-3-[[(1S)-1-pyridin-3-ylethyl]amino]propyl]benzamide is sourced from PubChem (CID 39959067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).