N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C31H34N2O3 — CID 91233195

IUPACN-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H34N2O3/c34-31(24-15-16-29-30(21-24)36-22-35-29)33(25-11-5-2-6-12-25)26-17-19-32(20-18-26)28-14-8-7-13-27(28)23-9-3-1-4-10-23/h1-6,9-12,15-16,21,26-28H,7-8,13-14,17-20,22H2/t27-,28-/m1/s1
InChIKeyMBXCHSVBSPXFJJ-VSGBNLITSA-N
MW482.62 g/mol
LogP6.25
Rot. Bonds5

About N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91233195) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID91233195
Molecular FormulaC31H34N2O3
Molecular Weight482.62 g/mol
Exact Mass482.26
IUPAC NameN-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H34N2O3/c34-31(24-15-16-29-30(21-24)36-22-35-29)33(25-11-5-2-6-12-25)26-17-19-32(20-18-26)28-14-8-7-13-27(28)23-9-3-1-4-10-23/h1-6,9-12,15-16,21,26-28H,7-8,13-14,17-20,22H2/t27-,28-/m1/s1
InChIKeyMBXCHSVBSPXFJJ-VSGBNLITSA-N
XLogP6.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]benzamide
CID 91480833
N-(4-chlorophenyl)-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzamide
CID 91353172
N-(3,5-dimethylphenyl)-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzamide
CID 91468186
2-methyl-N-phenyl-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzamide
CID 91172689
3-methoxy-N-(3-methoxyphenyl)-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzamide
CID 91125540
3-methoxy-N-(4-methoxyphenyl)-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]benzamide
CID 91137183
N-phenyl-N-[1-(2-phenylcyclohexyl)piperidin-4-yl]-3H-dioxole-5-carboxamide
CID 87949376
N-(3-methoxyphenyl)-2-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]acetamide
CID 91306761
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 120748221
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-cyclohexyl-N-phenylacetamide
CID 8748303
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
1,3-benzodioxol-5-yl-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903782

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 91233195) is N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(c1ccccc1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1.
What is the InChIKey of N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MBXCHSVBSPXFJJ-VSGBNLITSA-N. The full InChI is InChI=1S/C31H34N2O3/c34-31(24-15-16-29-30(21-24)36-22-35-29)33(25-11-5-2-6-12-25)26-17-19-32(20-18-26)28-14-8-7-13-27(28)23-9-3-1-4-10-23/h1-6,9-12,15-16,21,26-28H,7-8,13-14,17-20,22H2/t27-,28-/m1/s1.
What are the key properties of N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 482.62 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91233195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).