2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide

C24H30N4O — CID 29477129

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)NCCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N4O/c25-18-22-9-11-23(12-10-22)19-27-14-5-15-28(17-16-27)20-24(29)26-13-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-12H,4-5,8,13-17,19-20H2,(H,26,29)
InChIKeyZJDZSQOFZMOEEY-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.81
Rot. Bonds8

About 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 29477129) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
PubChem CID29477129
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)NCCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N4O/c25-18-22-9-11-23(12-10-22)19-27-14-5-15-28(17-16-27)20-24(29)26-13-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-12H,4-5,8,13-17,19-20H2,(H,26,29)
InChIKeyZJDZSQOFZMOEEY-UHFFFAOYSA-N
XLogP2.81
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
N-(3-phenylpropyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720581
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 9126673
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 17383605
2-(4-benzylpiperazin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119500637
1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidine-4-carboxylic acid
CID 119908236

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide (CID 29477129) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide is N#Cc1ccc(CN2CCCN(CC(=O)NCCCc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is ZJDZSQOFZMOEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c25-18-22-9-11-23(12-10-22)19-27-14-5-15-28(17-16-27)20-24(29)26-13-4-8-21-6-2-1-3-7-21/h1-3,6-7,9-12H,4-5,8,13-17,19-20H2,(H,26,29).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 390.53 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 29477129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).