4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

C21H25ClN2O — CID 125042505

IUPAC4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H25ClN2O/c1-15-4-3-13-24(14-15)20-11-7-17(8-12-20)16(2)23-21(25)18-5-9-19(22)10-6-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyKMZHIKPTTIVDRS-JKSUJKDBSA-N
MW356.90 g/mol
LogP5.07
Rot. Bonds4

About 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide

4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (PubChem CID 125042505) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
PubChem CID125042505
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C21H25ClN2O/c1-15-4-3-13-24(14-15)20-11-7-17(8-12-20)16(2)23-21(25)18-5-9-19(22)10-6-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyKMZHIKPTTIVDRS-JKSUJKDBSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418
4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
3,5-dimethoxy-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132657563
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100679666
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]pyridine-3-carboxamide
CID 100629639
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125073985

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide (CID 125042505) is 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
The InChIKey is KMZHIKPTTIVDRS-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-15-4-3-13-24(14-15)20-11-7-17(8-12-20)16(2)23-21(25)18-5-9-19(22)10-6-18/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1.
What are the key properties of 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide?
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide has a molecular weight of 356.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 125042505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).