1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone

C11H21ClN2O2 — CID 63394368

IUPAC1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H21ClN2O2/c1-2-16-10-11(15)14-6-3-5-13(7-4-12)8-9-14/h2-10H2,1H3
InChIKeyUJHUECZKFHWKDY-UHFFFAOYSA-N
MW248.75 g/mol
LogP0.80
Rot. Bonds5

About 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone

1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone (PubChem CID 63394368) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
PubChem CID63394368
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Name1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H21ClN2O2/c1-2-16-10-11(15)14-6-3-5-13(7-4-12)8-9-14/h2-10H2,1H3
InChIKeyUJHUECZKFHWKDY-UHFFFAOYSA-N
XLogP0.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-ethoxyethanone
CID 43251389
2-ethoxy-1-(4-propylpiperazin-1-yl)ethanone
CID 60708281
2-ethoxy-1-[4-(2-fluoroethyl)piperazin-1-yl]ethanone
CID 119104737
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370
1-[4-(4-aminobutyl)piperazin-1-yl]-2-ethoxyethanone
CID 43251793
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethoxyethanone
CID 60712478
1-[4-(2-chloroethyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 112603944
2-[2-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-oxoethoxy]acetic acid
CID 61327126
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
2-ethoxy-1-(1,4-thiazepan-4-yl)ethanone
CID 60776058
1-[4-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63397851
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2-methylcyclopropyl)methanone
CID 63394830

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone (CID 63394368) is 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
The InChIKey is UJHUECZKFHWKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O2/c1-2-16-10-11(15)14-6-3-5-13(7-4-12)8-9-14/h2-10H2,1H3.
What are the key properties of 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone?
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone has a molecular weight of 248.75 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 63394368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).