4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

C23H34N4O — CID 42934037

IUPAC4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCC1CCCCN1C(=O)C(C)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H34N4O/c1-3-22-7-4-5-14-27(22)23(28)19(2)26-13-6-12-25(15-16-26)18-21-10-8-20(17-24)9-11-21/h8-11,19,22H,3-7,12-16,18H2,1-2H3
InChIKeyFYRPDXLWXJGIIH-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.25
Rot. Bonds5

About 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 42934037) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID42934037
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCCC1CCCCN1C(=O)C(C)N1CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C23H34N4O/c1-3-22-7-4-5-14-27(22)23(28)19(2)26-13-6-12-25(15-16-26)18-21-10-8-20(17-24)9-11-21/h8-11,19,22H,3-7,12-16,18H2,1-2H3
InChIKeyFYRPDXLWXJGIIH-UHFFFAOYSA-N
XLogP3.25
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 138038511
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 9399060
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 9357237
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 55498476
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 134062684
1-(2-ethylpiperidin-1-yl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]propan-1-one
CID 55865666
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55355629
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
N-[(2-chlorophenyl)methyl]-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]propanamide
CID 55432712
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348711

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 42934037) is 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is CCC1CCCCN1C(=O)C(C)N1CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is FYRPDXLWXJGIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-3-22-7-4-5-14-27(22)23(28)19(2)26-13-6-12-25(15-16-26)18-21-10-8-20(17-24)9-11-21/h8-11,19,22H,3-7,12-16,18H2,1-2H3.
What are the key properties of 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 382.55 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 42934037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).