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

C27H30N2O — CID 125042587

IUPACN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C27H30N2O/c1-20-7-6-18-29(19-20)26-16-14-22(15-17-26)21(2)28-27(30)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-17,20-21H,6-7,18-19H2,1-2H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyZGWXKTOHMCSPMQ-LEWJYISDSA-N
MW398.55 g/mol
LogP6.08
Rot. Bonds5

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

N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide (PubChem CID 125042587) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
PubChem CID125042587
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC NameN-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C27H30N2O/c1-20-7-6-18-29(19-20)26-16-14-22(15-17-26)21(2)28-27(30)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-17,20-21H,6-7,18-19H2,1-2H3,(H,28,30)/t20-,21+/m0/s1
InChIKeyZGWXKTOHMCSPMQ-LEWJYISDSA-N
XLogP6.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.08
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

4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
4-(azepan-1-ylmethyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125044162
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]pyridine-3-carboxamide
CID 100629639
N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-propoxybenzamide
CID 125044064
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
4-(3-methylpiperidine-1-carbonyl)-N-(1-phenylethyl)benzamide
CID 109047024
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-nitrobenzamide
CID 125042570
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
CID 100622287
3-(dimethylsulfamoyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125076333
3-(dimethylsulfamoyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 100626406

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide?
The IUPAC name of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide (CID 125042587) is N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1.
What is the InChIKey of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide?
The InChIKey is ZGWXKTOHMCSPMQ-LEWJYISDSA-N. The full InChI is InChI=1S/C27H30N2O/c1-20-7-6-18-29(19-20)26-16-14-22(15-17-26)21(2)28-27(30)25-12-10-24(11-13-25)23-8-4-3-5-9-23/h3-5,8-17,20-21H,6-7,18-19H2,1-2H3,(H,28,30)/t20-,21+/m0/s1.
What are the key properties of N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide?
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide has a molecular weight of 398.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide is sourced from PubChem (CID 125042587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).