2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile

C19H17N5 — CID 168541860

IUPAC2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C19H17N5/c20-11-14(12-21)13-23-16-7-5-15(6-8-16)17-9-10-22-18-3-1-2-4-19(18)24-17/h1-8,13,17,22-24H,9-10H2
InChIKeyPNUGKHQXKDDIPJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.00
Rot. Bonds3

About 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile

2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile (PubChem CID 168541860) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile
PubChem CID168541860
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(C2CCNc3ccccc3N2)cc1
InChIInChI=1S/C19H17N5/c20-11-14(12-21)13-23-16-7-5-15(6-8-16)17-9-10-22-18-3-1-2-4-19(18)24-17/h1-8,13,17,22-24H,9-10H2
InChIKeyPNUGKHQXKDDIPJ-UHFFFAOYSA-N
XLogP4.00
TPSA83.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile (CID 168541860) is 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(C2CCNc3ccccc3N2)cc1.
What is the InChIKey of 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile?
The InChIKey is PNUGKHQXKDDIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c20-11-14(12-21)13-23-16-7-5-15(6-8-16)17-9-10-22-18-3-1-2-4-19(18)24-17/h1-8,13,17,22-24H,9-10H2.
What are the key properties of 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile?
2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile has a molecular weight of 315.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-4-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168541860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).