3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one

C29H42N4O — CID 25204460

IUPAC3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one
SMILESCCN(CC1(c2ccccc2)CN(C)CC(c2ccccc2)C1=O)C1(C)CN(C)CCN(C)C1
InChIInChI=1S/C29H42N4O/c1-6-33(28(2)20-30(3)17-18-31(4)21-28)23-29(25-15-11-8-12-16-25)22-32(5)19-26(27(29)34)24-13-9-7-10-14-24/h7-16,26H,6,17-23H2,1-5H3
InChIKeyVFTBTUAOPMTSJI-UHFFFAOYSA-N
MW462.68 g/mol
LogP3.18
Rot. Bonds6

About 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one

3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one (PubChem CID 25204460) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one.

Molecular Properties

Compound Name3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one
PubChem CID25204460
Molecular FormulaC29H42N4O
Molecular Weight462.68 g/mol
Exact Mass462.34
IUPAC Name3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one
SMILESCCN(CC1(c2ccccc2)CN(C)CC(c2ccccc2)C1=O)C1(C)CN(C)CCN(C)C1
InChIInChI=1S/C29H42N4O/c1-6-33(28(2)20-30(3)17-18-31(4)21-28)23-29(25-15-11-8-12-16-25)22-32(5)19-26(27(29)34)24-13-9-7-10-14-24/h7-16,26H,6,17-23H2,1-5H3
InChIKeyVFTBTUAOPMTSJI-UHFFFAOYSA-N
XLogP3.18
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one?
The IUPAC name of 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one (CID 25204460) is 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one.
What is the SMILES notation for 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one?
The canonical SMILES for 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one is CCN(CC1(c2ccccc2)CN(C)CC(c2ccccc2)C1=O)C1(C)CN(C)CCN(C)C1.
What is the InChIKey of 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one?
The InChIKey is VFTBTUAOPMTSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O/c1-6-33(28(2)20-30(3)17-18-31(4)21-28)23-29(25-15-11-8-12-16-25)22-32(5)19-26(27(29)34)24-13-9-7-10-14-24/h7-16,26H,6,17-23H2,1-5H3.
What are the key properties of 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one?
3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one has a molecular weight of 462.68 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-(1,4,6-trimethyl-1,4-diazepan-6-yl)amino]methyl]-1-methyl-3,5-diphenylpiperidin-4-one is sourced from PubChem (CID 25204460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).