1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one

C24H36N4O2 — CID 42376674

IUPAC1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCC(N2CCC(C(=O)N3CCNC(=O)CC3)CC2)CC1
InChIInChI=1S/C24H36N4O2/c1-19-4-2-3-5-21(19)18-26-12-8-22(9-13-26)27-14-6-20(7-15-27)24(30)28-16-10-23(29)25-11-17-28/h2-5,20,22H,6-18H2,1H3,(H,25,29)
InChIKeyRTKGHZCGCFMDHO-UHFFFAOYSA-N
MW412.58 g/mol
LogP2.02
Rot. Bonds4

About 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one

1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one (PubChem CID 42376674) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one
PubChem CID42376674
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one
SMILESCc1ccccc1CN1CCC(N2CCC(C(=O)N3CCNC(=O)CC3)CC2)CC1
InChIInChI=1S/C24H36N4O2/c1-19-4-2-3-5-21(19)18-26-12-8-22(9-13-26)27-14-6-20(7-15-27)24(30)28-16-10-23(29)25-11-17-28/h2-5,20,22H,6-18H2,1H3,(H,25,29)
InChIKeyRTKGHZCGCFMDHO-UHFFFAOYSA-N
XLogP2.02
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one 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

4-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepane-1-carbaldehyde
CID 25294488
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
(4-benzylpiperazin-1-yl)-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanone
CID 45019515
[1-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 42457414
N-(cyclopropylmethyl)-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 56874677
N-[(2S)-2-hydroxypropyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42210941
1-(1-benzylpiperidine-3-carbonyl)-1,4-diazepan-5-one
CID 56821816
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27840452
N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-3-oxopiperazine-1-carboxamide
CID 122568839
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
(4,4-difluoropiperidin-1-yl)-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methanone
CID 165432913
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42289849

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one (CID 42376674) is 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one is Cc1ccccc1CN1CCC(N2CCC(C(=O)N3CCNC(=O)CC3)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one?
The InChIKey is RTKGHZCGCFMDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-19-4-2-3-5-21(19)18-26-12-8-22(9-13-26)27-14-6-20(7-15-27)24(30)28-16-10-23(29)25-11-17-28/h2-5,20,22H,6-18H2,1H3,(H,25,29).
What are the key properties of 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one?
1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one has a molecular weight of 412.58 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidine-4-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42376674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).