2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide

C23H29ClN3O2+ — CID 8969379

IUPAC2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C23H28ClN3O2/c1-17(26-23(29)20-11-5-6-12-21(20)24)22(28)25-15-18-9-3-4-10-19(18)16-27-13-7-2-8-14-27/h3-6,9-12,17H,2,7-8,13-16H2,1H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1
InChIKeyHLQGQWLFOSVLLH-KRWDZBQOSA-O
MW414.96 g/mol
LogP2.34
Rot. Bonds7

About 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide

2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide (PubChem CID 8969379) has the molecular formula C23H29ClN3O2+ and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
PubChem CID8969379
Molecular FormulaC23H29ClN3O2+
Molecular Weight414.96 g/mol
Exact Mass414.19
IUPAC Name2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C23H28ClN3O2/c1-17(26-23(29)20-11-5-6-12-21(20)24)22(28)25-15-18-9-3-4-10-19(18)16-27-13-7-2-8-14-27/h3-6,9-12,17H,2,7-8,13-16H2,1H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1
InChIKeyHLQGQWLFOSVLLH-KRWDZBQOSA-O
XLogP2.34
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide with MolForge

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Related Compounds

2-chloro-N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18161250
2-chloro-N-[1-[[2-(difluoromethoxy)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 42933502
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide
CID 8969342
2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9069102
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]benzamide
CID 9164025
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[4-(pyrrolidin-1-ium-1-ylmethyl)-1,3-thiazol-2-yl]amino]butan-2-yl]benzamide
CID 9108335
2-chloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 2712046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide (CID 8969379) is 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide?
The InChIKey is HLQGQWLFOSVLLH-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H28ClN3O2/c1-17(26-23(29)20-11-5-6-12-21(20)24)22(28)25-15-18-9-3-4-10-19(18)16-27-13-7-2-8-14-27/h3-6,9-12,17H,2,7-8,13-16H2,1H3,(H,25,28)(H,26,29)/p+1/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide?
2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide has a molecular weight of 414.96 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide is sourced from PubChem (CID 8969379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).