2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C21H33N3O2 — CID 94437071

IUPAC2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(N2CCCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-6-3-4-7-20(17)22-21(25)16-23-12-5-13-24(15-14-23)18-8-10-19(26-2)11-9-18/h8-11,17,20H,3-7,12-16H2,1-2H3,(H,22,25)/t17-,20-/m1/s1
InChIKeyUINDBMZZNDHKHP-YLJYHZDGSA-N
MW359.51 g/mol
LogP2.90
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 94437071) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID94437071
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCOc1ccc(N2CCCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O2/c1-17-6-3-4-7-20(17)22-21(25)16-23-12-5-13-24(15-14-23)18-8-10-19(26-2)11-9-18/h8-11,17,20H,3-7,12-16H2,1-2H3,(H,22,25)/t17-,20-/m1/s1
InChIKeyUINDBMZZNDHKHP-YLJYHZDGSA-N
XLogP2.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 40823711
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11930166
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 55353755
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8528448
N-(2-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 46535941
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8902763
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439119
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9131221

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 94437071) is 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is COc1ccc(N2CCCN(CC(=O)N[C@@H]3CCCC[C@H]3C)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is UINDBMZZNDHKHP-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-17-6-3-4-7-20(17)22-21(25)16-23-12-5-13-24(15-14-23)18-8-10-19(26-2)11-9-18/h8-11,17,20H,3-7,12-16H2,1-2H3,(H,22,25)/t17-,20-/m1/s1.
What are the key properties of 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 94437071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).