2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide

C20H31N3O2 — CID 134045309

IUPAC2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C(C)C)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-15(2)17(4)21-19(24)14-22-9-6-10-23(12-11-22)20(25)18-8-5-7-16(3)13-18/h5,7-8,13,15,17H,6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyJHVVZLXWEUESCP-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.30
Rot. Bonds5

About 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 134045309) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
PubChem CID134045309
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C(C)C)CC2)c1
InChIInChI=1S/C20H31N3O2/c1-15(2)17(4)21-19(24)14-22-9-6-10-23(12-11-22)20(25)18-8-5-7-16(3)13-18/h5,7-8,13,15,17H,6,9-12,14H2,1-4H3,(H,21,24)
InChIKeyJHVVZLXWEUESCP-UHFFFAOYSA-N
XLogP2.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 134045311
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
N-(1-cyclopropylpiperidin-4-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 128926637
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37104994
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37108728
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78897984
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
N-(4-fluorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetamide
CID 27849975

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide (CID 134045309) is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C(C)C)CC2)c1.
What is the InChIKey of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is JHVVZLXWEUESCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)17(4)21-19(24)14-22-9-6-10-23(12-11-22)20(25)18-8-5-7-16(3)13-18/h5,7-8,13,15,17H,6,9-12,14H2,1-4H3,(H,21,24).
What are the key properties of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide?
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 345.49 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 134045309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).