4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C20H22N4O — CID 75386146

IUPAC4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccccc1-c1ccc(CN2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C20H22N4O/c21-14-18-4-1-2-5-19(18)17-8-6-16(7-9-17)15-23-10-3-11-24(13-12-23)20(22)25/h1-2,4-9H,3,10-13,15H2,(H2,22,25)
InChIKeyBHEICRDOJRCRLF-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.81
Rot. Bonds3

About 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 75386146) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID75386146
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESN#Cc1ccccc1-c1ccc(CN2CCCN(C(N)=O)CC2)cc1
InChIInChI=1S/C20H22N4O/c21-14-18-4-1-2-5-19(18)17-8-6-16(7-9-17)15-23-10-3-11-24(13-12-23)20(22)25/h1-2,4-9H,3,10-13,15H2,(H2,22,25)
InChIKeyBHEICRDOJRCRLF-UHFFFAOYSA-N
XLogP2.81
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 30739189
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzonitrile
CID 38045798
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
ethyl 1-[[4-(2-cyanophenyl)phenyl]methyl]piperidine-3-carboxylate
CID 16618079
2-[4-[(4-benzylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 16618131
2-[4-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]benzonitrile
CID 16618086
2-[[4-(4-benzyl-1,4-diazepane-1-carbonyl)phenyl]methyl]isoindole-1,3-dione
CID 32912923
2-(2-cyanophenyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26953457
2-[4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]benzonitrile
CID 37068902
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 75386146) is 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is N#Cc1ccccc1-c1ccc(CN2CCCN(C(N)=O)CC2)cc1.
What is the InChIKey of 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BHEICRDOJRCRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-14-18-4-1-2-5-19(18)17-8-6-16(7-9-17)15-23-10-3-11-24(13-12-23)20(22)25/h1-2,4-9H,3,10-13,15H2,(H2,22,25).
What are the key properties of 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75386146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).