5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide

C17H25N3O2 — CID 71933189

IUPAC5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1cc(C)c(CCNC(=O)N2CCNC(=O)CC2)c(C)c1
InChIInChI=1S/C17H25N3O2/c1-12-10-13(2)15(14(3)11-12)4-6-19-17(22)20-8-5-16(21)18-7-9-20/h10-11H,4-9H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyKJSPXDQSDQRHIC-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.69
Rot. Bonds3

About 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide

5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 71933189) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID71933189
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1cc(C)c(CCNC(=O)N2CCNC(=O)CC2)c(C)c1
InChIInChI=1S/C17H25N3O2/c1-12-10-13(2)15(14(3)11-12)4-6-19-17(22)20-8-5-16(21)18-7-9-20/h10-11H,4-9H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyKJSPXDQSDQRHIC-UHFFFAOYSA-N
XLogP1.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 125443420
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
N-[2-(2,4,6-trimethylphenyl)ethyl]acetamide
CID 110788028
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 126443498
4-(oxolan-2-ylmethoxy)-N-[2-(2,4,6-trimethylphenyl)ethyl]piperidine-1-carboxamide
CID 126770005
N-[[2-[(2S)-butan-2-yl]oxy-4-methylphenyl]methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 124572667
N-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 82086575
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 110934133

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide (CID 71933189) is 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide is Cc1cc(C)c(CCNC(=O)N2CCNC(=O)CC2)c(C)c1.
What is the InChIKey of 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KJSPXDQSDQRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-12-10-13(2)15(14(3)11-12)4-6-19-17(22)20-8-5-16(21)18-7-9-20/h10-11H,4-9H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide?
5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 303.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[2-(2,4,6-trimethylphenyl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71933189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).