2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

C18H27N3O2 — CID 37106980

IUPAC2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-14(2)19-17(22)13-20-8-5-9-21(11-10-20)18(23)16-7-4-6-15(3)12-16/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,19,22)
InChIKeyVBTDICOOVSWQIH-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (PubChem CID 37106980) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
PubChem CID37106980
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C)CC2)c1
InChIInChI=1S/C18H27N3O2/c1-14(2)19-17(22)13-20-8-5-9-21(11-10-20)18(23)16-7-4-6-15(3)12-16/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,19,22)
InChIKeyVBTDICOOVSWQIH-UHFFFAOYSA-N
XLogP1.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
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
2-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55519631
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
2-[4-(1-methyl-2-oxopyridine-4-carbonyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 55574349
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78897984

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide (CID 37106980) is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)NC(C)C)CC2)c1.
What is the InChIKey of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
The InChIKey is VBTDICOOVSWQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)19-17(22)13-20-8-5-9-21(11-10-20)18(23)16-7-4-6-15(3)12-16/h4,6-7,12,14H,5,8-11,13H2,1-3H3,(H,19,22).
What are the key properties of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide?
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide has a molecular weight of 317.43 g/mol, XLogP of 1.67, 4 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-propan-2-ylacetamide is sourced from PubChem (CID 37106980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).