1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride

C18H21ClN2O2 — CID 119414642

IUPAC1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H20N2O2.ClH/c21-18(20-13-4-11-19-12-14-20)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-14H2;1H
InChIKeyACSVGXYOBPAIQI-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.34
Rot. Bonds3

About 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride

1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride (PubChem CID 119414642) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
PubChem CID119414642
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Oc2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C18H20N2O2.ClH/c21-18(20-13-4-11-19-12-14-20)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-14H2;1H
InChIKeyACSVGXYOBPAIQI-UHFFFAOYSA-N
XLogP3.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4-diazepan-1-yl-(4-phenoxyphenyl)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-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353
[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 36615147
1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
CID 119417574
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
CID 119417655
1-[4-(4-phenoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 39980027
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
CID 119416420
(4-phenylphenyl)-piperazin-1-ylmethanone
CID 5345551
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride (CID 119414642) is 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride is Cl.O=C(c1ccc(Oc2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride?
The InChIKey is ACSVGXYOBPAIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.ClH/c21-18(20-13-4-11-19-12-14-20)15-7-9-17(10-8-15)22-16-5-2-1-3-6-16;/h1-3,5-10,19H,4,11-14H2;1H.
What are the key properties of 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride?
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride has a molecular weight of 332.83 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119414642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).