(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride

C17H27Cl2N3O — CID 119860749

IUPAC(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C17H25N3O.2ClH/c21-17(15-6-4-9-18-14-15)20-11-5-10-19(12-13-20)16-7-2-1-3-8-16;;/h1-3,7-8,15,18H,4-6,9-14H2;2*1H
InChIKeyUPMGKDDPCICQOR-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.57
Rot. Bonds2

About (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride

(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride (PubChem CID 119860749) has the molecular formula C17H27Cl2N3O and a molecular weight of 360.33 g/mol. Its IUPAC name is (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
PubChem CID119860749
Molecular FormulaC17H27Cl2N3O
Molecular Weight360.33 g/mol
Exact Mass359.15
IUPAC Name(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CCCNC1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C17H25N3O.2ClH/c21-17(15-6-4-9-18-14-15)20-11-5-10-19(12-13-20)16-7-2-1-3-8-16;;/h1-3,7-8,15,18H,4-6,9-14H2;2*1H
InChIKeyUPMGKDDPCICQOR-UHFFFAOYSA-N
XLogP2.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride 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-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119860825
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
[4-(2-hydroxyphenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81126192
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
4-(piperidine-3-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493567
(4-phenylazepan-1-yl)-piperidin-3-ylmethanone;hydrochloride
CID 119316139
[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119887289
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
CID 119302951
azepan-4-yl-[4-(3-hydroxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 154910466
[4-(2-methoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119826511

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride?
The IUPAC name of (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride (CID 119860749) is (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride is Cl.Cl.O=C(C1CCCNC1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride?
The InChIKey is UPMGKDDPCICQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O.2ClH/c21-17(15-6-4-9-18-14-15)20-11-5-10-19(12-13-20)16-7-2-1-3-8-16;;/h1-3,7-8,15,18H,4-6,9-14H2;2*1H.
What are the key properties of (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride?
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride has a molecular weight of 360.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 119860749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).