1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane

C12H21ClN4 — CID 55184601

IUPAC1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane
SMILESCCn1ccnc1N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN4/c1-2-16-9-5-14-12(16)17-7-3-6-15(8-4-13)10-11-17/h5,9H,2-4,6-8,10-11H2,1H3
InChIKeyIEHYLAOYWIIWLD-UHFFFAOYSA-N
MW256.78 g/mol
LogP1.65
Rot. Bonds4

About 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane

1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane (PubChem CID 55184601) has the molecular formula C12H21ClN4 and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane
PubChem CID55184601
Molecular FormulaC12H21ClN4
Molecular Weight256.78 g/mol
Exact Mass256.15
IUPAC Name1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane
SMILESCCn1ccnc1N1CCCN(CCCl)CC1
InChIInChI=1S/C12H21ClN4/c1-2-16-9-5-14-12(16)17-7-3-6-15(8-4-13)10-11-17/h5,9H,2-4,6-8,10-11H2,1H3
InChIKeyIEHYLAOYWIIWLD-UHFFFAOYSA-N
XLogP1.65
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane 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

methyl 3-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]propanoate
CID 113331263
1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
CID 63390260
3-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-1-ethylpyrazin-2-one
CID 55219868
4-[4-(2-chloroethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrazine
CID 113446615
1-(2-chloroethyl)-4-(5-fluoropyrimidin-2-yl)-1,4-diazepane
CID 104606670
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
3-[4-(2-chloroethyl)piperazin-1-yl]-1-(2-methylpropyl)pyrazin-2-one
CID 63392127
5-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]pyridin-2-amine
CID 62137504
4-(1-bromoethyl)-1-(1-ethylimidazol-2-yl)piperidine
CID 106838681
1-(5-tert-butyl-2-pyridinyl)-4-(2-chloroethyl)-1,4-diazepane
CID 107875541
1-(1-propylimidazol-2-yl)-1,4-diazepane
CID 63974169
1-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-2-propylpentan-1-one
CID 42111025

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane (CID 55184601) is 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane is CCn1ccnc1N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane?
The InChIKey is IEHYLAOYWIIWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4/c1-2-16-9-5-14-12(16)17-7-3-6-15(8-4-13)10-11-17/h5,9H,2-4,6-8,10-11H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane has a molecular weight of 256.78 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(1-ethylimidazol-2-yl)-1,4-diazepane is sourced from PubChem (CID 55184601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).