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

C15H19N3O2 — CID 63308703

IUPAC3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H19N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10H2
InChIKeyARFLQGCLCGPWEZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.70
Rot. Bonds3

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

3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 63308703) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID63308703
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H19N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10H2
InChIKeyARFLQGCLCGPWEZ-UHFFFAOYSA-N
XLogP0.70
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
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
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
(3-aminophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43501278
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 63308703) is 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(CCO)CC2)c1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is ARFLQGCLCGPWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-12-13-3-1-4-14(11-13)15(20)18-6-2-5-17(7-8-18)9-10-19/h1,3-4,11,19H,2,5-10H2.
What are the key properties of 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 63308703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).