3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C20H20ClN3O — CID 47536123

IUPAC3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H20ClN3O/c21-19-7-5-18(6-8-19)20(25)24-10-2-9-23(11-12-24)15-17-4-1-3-16(13-17)14-22/h1,3-8,13H,2,9-12,15H2
InChIKeyWDTKBPWCTXROES-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.56
Rot. Bonds3

About 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 47536123) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID47536123
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C20H20ClN3O/c21-19-7-5-18(6-8-19)20(25)24-10-2-9-23(11-12-24)15-17-4-1-3-16(13-17)14-22/h1,3-8,13H,2,9-12,15H2
InChIKeyWDTKBPWCTXROES-UHFFFAOYSA-N
XLogP3.56
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
3-[[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 137339173
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 47536123) is 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCCN(C(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WDTKBPWCTXROES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-19-7-5-18(6-8-19)20(25)24-10-2-9-23(11-12-24)15-17-4-1-3-16(13-17)14-22/h1,3-8,13H,2,9-12,15H2.
What are the key properties of 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 353.85 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 47536123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).