4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide

C12H23N3O2 — CID 53016516

IUPAC4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(16)14-6-5-7-15(9-8-14)11(17)13-12(2,3)4/h5-9H2,1-4H3,(H,13,17)
InChIKeyIHRWQMCSRNGZFK-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.05
Rot. Bonds

About 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide

4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide (PubChem CID 53016516) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide
PubChem CID53016516
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(16)14-6-5-7-15(9-8-14)11(17)13-12(2,3)4/h5-9H2,1-4H3,(H,13,17)
InChIKeyIHRWQMCSRNGZFK-UHFFFAOYSA-N
XLogP1.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide (CID 53016516) is 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC(C)(C)C)CC1.
What is the InChIKey of 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide?
The InChIKey is IHRWQMCSRNGZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-10(16)14-6-5-7-15(9-8-14)11(17)13-12(2,3)4/h5-9H2,1-4H3,(H,13,17).
What are the key properties of 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide?
4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide has a molecular weight of 241.33 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-tert-butyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).