(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone

C27H38N4O — CID 21336262

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(C)c3ccncc3)C(C)C2)CC1
InChIInChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3
InChIKeyVGJPEKPHAOUXNX-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.46
Rot. Bonds4

About (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 21336262) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID21336262
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(C)c3ccncc3)C(C)C2)CC1
InChIInChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3
InChIKeyVGJPEKPHAOUXNX-UHFFFAOYSA-N
XLogP4.46
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251
(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142025893
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-oxidopiperidin-1-ium-1-yl]methanone
CID 87452440
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10413811
(2,6-dimethylphenyl)-[4-methyl-4-[4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]piperidin-1-yl]methanone;methane
CID 159370628
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142913154
[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59890847
1-[4-[(3R)-4-[(1S)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]ethanone
CID 142987512

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 21336262) is (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(C)c3ccncc3)C(C)C2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VGJPEKPHAOUXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 434.63 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 21336262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).