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

C14H21ClN2O2 — CID 119417655

IUPAC1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-2-18-13-6-4-12(5-7-13)14(17)16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-11H2,1H3;1H
InChIKeyPJOVQFHGAJBWHB-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.94
Rot. Bonds3

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

1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride (PubChem CID 119417655) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
PubChem CID119417655
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride
SMILESCCOc1ccc(C(=O)N2CCCNCC2)cc1.Cl
InChIInChI=1S/C14H20N2O2.ClH/c1-2-18-13-6-4-12(5-7-13)14(17)16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-11H2,1H3;1H
InChIKeyPJOVQFHGAJBWHB-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,4-diazepan-1-yl-(4-ethoxyphenyl)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

aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-ethoxyphenyl) 1,4-diazepane-1-carboxylate
CID 82303735
[4-(cyclohexylmethoxy)phenyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418066
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1,4-diazepan-1-yl-[4-(3,4-difluorophenoxy)phenyl]methanone;hydrochloride
CID 119416353

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride (CID 119417655) is 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride is CCOc1ccc(C(=O)N2CCCNCC2)cc1.Cl.
What is the InChIKey of 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride?
The InChIKey is PJOVQFHGAJBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2.ClH/c1-2-18-13-6-4-12(5-7-13)14(17)16-10-3-8-15-9-11-16;/h4-7,15H,2-3,8-11H2,1H3;1H.
What are the key properties of 1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride?
1,4-diazepan-1-yl-(4-ethoxyphenyl)methanone;hydrochloride has a molecular weight of 284.79 g/mol, XLogP of 1.94, 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-ethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119417655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).