3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide

C15H28N2O2 — CID 47016968

IUPAC3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide
SMILESCC(C)(C)CC(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C15H28N2O2/c1-15(2,3)12-13(18)16-9-7-11-17-10-6-4-5-8-14(17)19/h4-12H2,1-3H3,(H,16,18)
InChIKeyUFOFHJJNRLGRQS-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.33
Rot. Bonds5

About 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide

3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide (PubChem CID 47016968) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide
PubChem CID47016968
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide
SMILESCC(C)(C)CC(=O)NCCCN1CCCCCC1=O
InChIInChI=1S/C15H28N2O2/c1-15(2,3)12-13(18)16-9-7-11-17-10-6-4-5-8-14(17)19/h4-12H2,1-3H3,(H,16,18)
InChIKeyUFOFHJJNRLGRQS-UHFFFAOYSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide (CID 47016968) is 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide is CC(C)(C)CC(=O)NCCCN1CCCCCC1=O.
What is the InChIKey of 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide?
The InChIKey is UFOFHJJNRLGRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)12-13(18)16-9-7-11-17-10-6-4-5-8-14(17)19/h4-12H2,1-3H3,(H,16,18).
What are the key properties of 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide?
3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide has a molecular weight of 268.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-(2-oxoazepan-1-yl)propyl]butanamide is sourced from PubChem (CID 47016968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).