1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride

C10H21ClN2O2 — CID 119415667

IUPAC1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
SMILESCCCOCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H20N2O2.ClH/c1-2-8-14-9-10(13)12-6-3-4-11-5-7-12;/h11H,2-9H2,1H3;1H
InChIKeySJWGFWXLHWOZQR-UHFFFAOYSA-N
MW236.74 g/mol
LogP0.66
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride

1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride (PubChem CID 119415667) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
PubChem CID119415667
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Name1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
SMILESCCCOCC(=O)N1CCCNCC1.Cl
InChIInChI=1S/C10H20N2O2.ClH/c1-2-8-14-9-10(13)12-6-3-4-11-5-7-12;/h11H,2-9H2,1H3;1H
InChIKeySJWGFWXLHWOZQR-UHFFFAOYSA-N
XLogP0.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1,4-diazepan-1-yl)-2-propoxyethanone;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

1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
CID 119415045
1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956064
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
[2-(1,4-diazepan-1-yl)-2-oxoethyl] N-ethylcarbamate
CID 155126002
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-propoxyacetamide
CID 103805857
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
1-piperazin-1-ylbutan-1-one;hydrochloride
CID 67460380
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
1-(3,3-dimethylpiperazin-1-yl)-2-propoxyethanone
CID 103722221
2-[3-(5-methoxypentoxy)propoxy]-1-piperazin-1-ylethanone
CID 168969805
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride (CID 119415667) is 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride is CCCOCC(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride?
The InChIKey is SJWGFWXLHWOZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.ClH/c1-2-8-14-9-10(13)12-6-3-4-11-5-7-12;/h11H,2-9H2,1H3;1H.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride?
1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride has a molecular weight of 236.74 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride is sourced from PubChem (CID 119415667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).