4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide

C12H23N3O2 — CID 53016531

IUPAC4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCC(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(2)9-13-12(17)15-6-4-5-14(7-8-15)11(3)16/h10H,4-9H2,1-3H3,(H,13,17)
InChIKeyXDHZRWODFSKNLL-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.91
Rot. Bonds2

About 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide (PubChem CID 53016531) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
PubChem CID53016531
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NCC(C)C)CC1
InChIInChI=1S/C12H23N3O2/c1-10(2)9-13-12(17)15-6-4-5-14(7-8-15)11(3)16/h10H,4-9H2,1-3H3,(H,13,17)
InChIKeyXDHZRWODFSKNLL-UHFFFAOYSA-N
XLogP0.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide (CID 53016531) is 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NCC(C)C)CC1.
What is the InChIKey of 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XDHZRWODFSKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-10(2)9-13-12(17)15-6-4-5-14(7-8-15)11(3)16/h10H,4-9H2,1-3H3,(H,13,17).
What are the key properties of 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide has a molecular weight of 241.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2-methylpropyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).