2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide

C14H18N4O — CID 47035066

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(N)=O)CC2)cc1
InChIInChI=1S/C14H18N4O/c15-10-12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)11-14(16)19/h2-5H,1,6-9,11H2,(H2,16,19)
InChIKeyZFZYLCRTKPBWLZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.56
Rot. Bonds3

About 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47035066) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47035066
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(N)=O)CC2)cc1
InChIInChI=1S/C14H18N4O/c15-10-12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)11-14(16)19/h2-5H,1,6-9,11H2,(H2,16,19)
InChIKeyZFZYLCRTKPBWLZ-UHFFFAOYSA-N
XLogP0.56
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide (CID 47035066) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is N#Cc1ccc(N2CCCN(CC(N)=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZFZYLCRTKPBWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-10-12-2-4-13(5-3-12)18-7-1-6-17(8-9-18)11-14(16)19/h2-5H,1,6-9,11H2,(H2,16,19).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 258.32 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47035066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).