2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile

C16H18N4 — CID 87798940

IUPAC2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H18N4/c1-14(15(12-17)13-18)19-8-5-9-20(11-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-11H2,1H3
InChIKeyAFIJAWMDWCOAPC-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.52
Rot. Bonds2

About 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile

2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile (PubChem CID 87798940) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
PubChem CID87798940
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C16H18N4/c1-14(15(12-17)13-18)19-8-5-9-20(11-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-11H2,1H3
InChIKeyAFIJAWMDWCOAPC-UHFFFAOYSA-N
XLogP2.52
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile 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-phenyl-4-prop-1-en-2-yl-1,4-diazepane
CID 123837973
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
2-cyano-3-(4-pyridin-3-yl-1,4-diazepan-1-yl)but-2-enethioamide
CID 90887678
(Z)-3-[4-(4-acetylphenyl)-1,4-diazepan-1-yl]-2-cyanobut-2-enethioamide
CID 87799095
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
[1-(difluoromethyl)pyrazol-3-yl]-(4-phenyl-1,4-diazepan-1-yl)methanone
CID 91780523
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
ethane;methanol;1-phenylpiperidine
CID 177175072
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile (CID 87798940) is 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile is CC(=C(C#N)C#N)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile?
The InChIKey is AFIJAWMDWCOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-14(15(12-17)13-18)19-8-5-9-20(11-10-19)16-6-3-2-4-7-16/h2-4,6-7H,5,8-11H2,1H3.
What are the key properties of 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile?
2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile has a molecular weight of 266.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 87798940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).