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

C25H30N4O — CID 55827578

IUPAC2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NCC3(c4ccccc4)CCC3)CC2)cc1
InChIInChI=1S/C25H30N4O/c26-18-21-8-10-23(11-9-21)29-15-5-14-28(16-17-29)19-24(30)27-20-25(12-4-13-25)22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-17,19-20H2,(H,27,30)
InChIKeyWPOZWFGJAYNIEF-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.31
Rot. Bonds6

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

2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide (PubChem CID 55827578) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
PubChem CID55827578
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
SMILESN#Cc1ccc(N2CCCN(CC(=O)NCC3(c4ccccc4)CCC3)CC2)cc1
InChIInChI=1S/C25H30N4O/c26-18-21-8-10-23(11-9-21)29-15-5-14-28(16-17-29)19-24(30)27-20-25(12-4-13-25)22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-17,19-20H2,(H,27,30)
InChIKeyWPOZWFGJAYNIEF-UHFFFAOYSA-N
XLogP3.31
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-phenylcyclopentyl)methyl]-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 44667750
2-(4-acetyl-1,4-diazepan-1-yl)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 35269989
N-[(1-phenylcyclopentyl)methyl]-2-piperidin-1-ylacetamide chloride
CID 53347611
2-(4-cyanophenoxy)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 17437937
2-(3-hydroxypiperidin-1-yl)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 134038296
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 95312893
2-[4-(2-methylpropyl)piperazin-1-yl]-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 78899021
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 111123150
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(difluoromethylsulfonyl)phenyl]acetamide
CID 55850457
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56571081
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 55703283

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The IUPAC name of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide (CID 55827578) is 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The canonical SMILES for 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide is N#Cc1ccc(N2CCCN(CC(=O)NCC3(c4ccccc4)CCC3)CC2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
The InChIKey is WPOZWFGJAYNIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c26-18-21-8-10-23(11-9-21)29-15-5-14-28(16-17-29)19-24(30)27-20-25(12-4-13-25)22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-17,19-20H2,(H,27,30).
What are the key properties of 2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide?
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 3.31, 6 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]-N-[(1-phenylcyclobutyl)methyl]acetamide is sourced from PubChem (CID 55827578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).