(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane

C34H45N3O — CID 143449455

IUPAC(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane
SMILESCC.Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(-c4ccccc4)cc3)C(C)C2)CC1
InChIInChI=1S/C32H39N3O.C2H6/c1-24-8-7-9-25(2)31(24)32(36)33-18-16-30(17-19-33)35-21-20-34(26(3)22-35)23-27-12-14-29(15-13-27)28-10-5-4-6-11-28;1-2/h4-15,26,30H,16-23H2,1-3H3;1-2H3
InChIKeyMFEPXNAKCYDAPS-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.81
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane

(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane (PubChem CID 143449455) has the molecular formula C34H45N3O and a molecular weight of 511.75 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane
PubChem CID143449455
Molecular FormulaC34H45N3O
Molecular Weight511.75 g/mol
Exact Mass511.36
IUPAC Name(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane
SMILESCC.Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(-c4ccccc4)cc3)C(C)C2)CC1
InChIInChI=1S/C32H39N3O.C2H6/c1-24-8-7-9-25(2)31(24)32(36)33-18-16-30(17-19-33)35-21-20-34(26(3)22-35)23-27-12-14-29(15-13-27)28-10-5-4-6-11-28;1-2/h4-15,26,30H,16-23H2,1-3H3;1-2H3
InChIKeyMFEPXNAKCYDAPS-UHFFFAOYSA-N
XLogP6.81
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59890847
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[4-(3-methylpiperidin-1-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 90483458
[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 21336297
(1R,8aR)-1-methyl-2-[(4-phenylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1351332
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
2-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]acetic acid
CID 105346114
1-benzyl-2,4-dimethylpiperazine;ethane
CID 145145723
(2-methylphenyl)-[4-[(3R)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 12967155
(2-methylphenyl)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 70253538
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane?
The IUPAC name of (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane (CID 143449455) is (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane?
The canonical SMILES for (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane is CC.Cc1cccc(C)c1C(=O)N1CCC(N2CCN(Cc3ccc(-c4ccccc4)cc3)C(C)C2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane?
The InChIKey is MFEPXNAKCYDAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O.C2H6/c1-24-8-7-9-25(2)31(24)32(36)33-18-16-30(17-19-33)35-21-20-34(26(3)22-35)23-27-12-14-29(15-13-27)28-10-5-4-6-11-28;1-2/h4-15,26,30H,16-23H2,1-3H3;1-2H3.
What are the key properties of (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane?
(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane has a molecular weight of 511.75 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane is sourced from PubChem (CID 143449455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).