[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone

C27H32N2O2 — CID 138717821

IUPAC[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C)c(C4=C(C)CC=C(C)N4)c3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-18-6-8-23(17-25(18)26-19(2)5-7-20(3)28-26)27(30)29-15-13-22(14-16-29)21-9-11-24(31-4)12-10-21/h6-12,17,22,28H,5,13-16H2,1-4H3
InChIKeyDSCXXXZULUPAMC-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.65
Rot. Bonds4

About [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone

[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 138717821) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID138717821
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C)c(C4=C(C)CC=C(C)N4)c3)CC2)cc1
InChIInChI=1S/C27H32N2O2/c1-18-6-8-23(17-25(18)26-19(2)5-7-20(3)28-26)27(30)29-15-13-22(14-16-29)21-9-11-24(31-4)12-10-21/h6-12,17,22,28H,5,13-16H2,1-4H3
InChIKeyDSCXXXZULUPAMC-UHFFFAOYSA-N
XLogP5.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-4-methylphenyl)-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 86780197
4-[1-[3-(2,5-dimethyl-2,3-dihydro-1H-imidazol-4-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 138717615
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
[4-(4-methoxyphenyl)piperidin-1-yl]-[3-nitro-4-(trifluoromethyl)phenyl]methanone
CID 69166796
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
[2-(1H-imidazol-2-yl)-4-pyridinyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 154858565
[3-(2,5-dimethyl-1H-imidazol-4-yl)-4-methylphenyl]-[4-(4-ethylphenyl)piperidin-1-yl]methanone
CID 176753163
4-[1-[3-[6-(methoxymethyl)-3-methyl-1,4-dihydropyridin-2-yl]benzoyl]piperidin-4-yl]benzonitrile
CID 138717631
4-[1-[3-(2-cyclopropyl-1H-imidazol-5-yl)-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 176753146
6-[[2,2-dimethyl-3-(methylamino)propyl]amino]-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-3-carboxamide
CID 143672762
2-[3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055956
(3,4-dimethylphenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098817

Frequently Asked Questions

What is the IUPAC name of [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone (CID 138717821) is [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone is COc1ccc(C2CCN(C(=O)c3ccc(C)c(C4=C(C)CC=C(C)N4)c3)CC2)cc1.
What is the InChIKey of [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is DSCXXXZULUPAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-18-6-8-23(17-25(18)26-19(2)5-7-20(3)28-26)27(30)29-15-13-22(14-16-29)21-9-11-24(31-4)12-10-21/h6-12,17,22,28H,5,13-16H2,1-4H3.
What are the key properties of [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone?
[3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 416.57 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,6-dimethyl-1,4-dihydropyridin-2-yl)-4-methylphenyl]-[4-(4-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 138717821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).