[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C19H27Cl2N3O2 — CID 120625408

IUPAC[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCN1.Cl
InChIInChI=1S/C19H26ClN3O2.ClH/c1-14-12-16(6-7-21-14)19(25)23-9-3-8-22(10-11-23)18(24)15-4-2-5-17(20)13-15;/h2,4-5,13-14,16,21H,3,6-12H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyGPJAXHQYRDILLR-DMLYUBSXSA-N
MW400.35 g/mol
LogP2.82
Rot. Bonds2

About [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120625408) has the molecular formula C19H27Cl2N3O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
PubChem CID120625408
Molecular FormulaC19H27Cl2N3O2
Molecular Weight400.35 g/mol
Exact Mass399.15
IUPAC Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCN1.Cl
InChIInChI=1S/C19H26ClN3O2.ClH/c1-14-12-16(6-7-21-14)19(25)23-9-3-8-22(10-11-23)18(24)15-4-2-5-17(20)13-15;/h2,4-5,13-14,16,21H,3,6-12H2,1H3;1H/t14-,16-;/m0./s1
InChIKeyGPJAXHQYRDILLR-DMLYUBSXSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride 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-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119747879
[4-(3-chlorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703840
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
[4-(4-methylbenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120620493
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119747850
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
(2S,4S)-2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 120624437
azepan-1-yl-(2-methylpiperidin-4-yl)methanone
CID 106738508
[4-(4-methoxybenzoyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120620656
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120625408) is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is C[C@H]1C[C@@H](C(=O)N2CCCN(C(=O)c3cccc(Cl)c3)CC2)CCN1.Cl.
What is the InChIKey of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
The InChIKey is GPJAXHQYRDILLR-DMLYUBSXSA-N. The full InChI is InChI=1S/C19H26ClN3O2.ClH/c1-14-12-16(6-7-21-14)19(25)23-9-3-8-22(10-11-23)18(24)15-4-2-5-17(20)13-15;/h2,4-5,13-14,16,21H,3,6-12H2,1H3;1H/t14-,16-;/m0./s1.
What are the key properties of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).