4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide

C11H21N3O2 — CID 53016495

IUPAC4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C11H21N3O2/c1-9(2)12-11(16)14-6-4-5-13(7-8-14)10(3)15/h9H,4-8H2,1-3H3,(H,12,16)
InChIKeyUYOUQKAUELLUIJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.66
Rot. Bonds1

About 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 53016495) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID53016495
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC(C)C)CC1
InChIInChI=1S/C11H21N3O2/c1-9(2)12-11(16)14-6-4-5-13(7-8-14)10(3)15/h9H,4-8H2,1-3H3,(H,12,16)
InChIKeyUYOUQKAUELLUIJ-UHFFFAOYSA-N
XLogP0.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 53016495) is 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC(C)C)CC1.
What is the InChIKey of 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is UYOUQKAUELLUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-9(2)12-11(16)14-6-4-5-13(7-8-14)10(3)15/h9H,4-8H2,1-3H3,(H,12,16).
What are the key properties of 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 227.31 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 53016495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).