3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile

C15H18ClN3O — CID 63394832

IUPAC3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(CCCl)CC2)c1
InChIInChI=1S/C15H18ClN3O/c16-5-8-18-6-2-7-19(10-9-18)15(20)14-4-1-3-13(11-14)12-17/h1,3-4,11H,2,5-10H2
InChIKeyDENALIYYZXZRPN-UHFFFAOYSA-N
MW291.78 g/mol
LogP1.94
Rot. Bonds3

About 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 63394832) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID63394832
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(CCCl)CC2)c1
InChIInChI=1S/C15H18ClN3O/c16-5-8-18-6-2-7-19(10-9-18)15(20)14-4-1-3-13(11-14)12-17/h1,3-4,11H,2,5-10H2
InChIKeyDENALIYYZXZRPN-UHFFFAOYSA-N
XLogP1.94
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 51.94
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

3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63394874
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 63394698
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 63394832) is 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(CCCl)CC2)c1.
What is the InChIKey of 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is DENALIYYZXZRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-5-8-18-6-2-7-19(10-9-18)15(20)14-4-1-3-13(11-14)12-17/h1,3-4,11H,2,5-10H2.
What are the key properties of 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 291.78 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 63394832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).