[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone

C26H31N3O — CID 173119551

IUPAC[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone
SMILESCc1cccc([C@H]2CCN(CCCn3ccnc3)C[C@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C26H31N3O/c1-20-8-6-11-23(21(20)2)24-12-16-28(14-7-15-29-17-13-27-19-29)18-25(24)26(30)22-9-4-3-5-10-22/h3-6,8-11,13,17,19,24-25H,7,12,14-16,18H2,1-2H3/t24-,25-/m1/s1
InChIKeyHHVGSAZPSHIDAL-JWQCQUIFSA-N
MW401.55 g/mol
LogP4.88
Rot. Bonds7

About [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone

[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone (PubChem CID 173119551) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone
PubChem CID173119551
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone
SMILESCc1cccc([C@H]2CCN(CCCn3ccnc3)C[C@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C26H31N3O/c1-20-8-6-11-23(21(20)2)24-12-16-28(14-7-15-29-17-13-27-19-29)18-25(24)26(30)22-9-4-3-5-10-22/h3-6,8-11,13,17,19,24-25H,7,12,14-16,18H2,1-2H3/t24-,25-/m1/s1
InChIKeyHHVGSAZPSHIDAL-JWQCQUIFSA-N
XLogP4.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone with MolForge

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Related Compounds

[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
[(3R,4S)-4-(1,5-dimethylpyrazol-4-yl)-1-(2-hydroxyethyl)piperidin-3-yl]-phenylmethanone
CID 173119660
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 70778854
3-chloro-1-(3-imidazol-1-ylpropyl)-4-methylpiperidine
CID 102960102
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
[(3R,5S)-4-(2,3-dimethylphenyl)-5-(3-fluorobenzoyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-(3-fluorophenyl)methanone
CID 68880745
1-[3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propyl]imidazole
CID 75483244
benzoic acid;1-propylimidazole
CID 173073057
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzamide
CID 3274730

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone (CID 173119551) is [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone is Cc1cccc([C@H]2CCN(CCCn3ccnc3)C[C@H]2C(=O)c2ccccc2)c1C.
What is the InChIKey of [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone?
The InChIKey is HHVGSAZPSHIDAL-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H31N3O/c1-20-8-6-11-23(21(20)2)24-12-16-28(14-7-15-29-17-13-27-19-29)18-25(24)26(30)22-9-4-3-5-10-22/h3-6,8-11,13,17,19,24-25H,7,12,14-16,18H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone?
[(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone has a molecular weight of 401.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2,3-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 173119551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).