3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide

C16H26N2O2 — CID 66796071

IUPAC3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide
SMILESCC(C)CC(=O)NC1=C(NC(=O)CC(C)C)CCC=C1
InChIInChI=1S/C16H26N2O2/c1-11(2)9-15(19)17-13-7-5-6-8-14(13)18-16(20)10-12(3)4/h5,7,11-12H,6,8-10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeySCFRMIRWAKKSSU-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.87
Rot. Bonds6

About 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide

3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide (PubChem CID 66796071) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide
PubChem CID66796071
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide
SMILESCC(C)CC(=O)NC1=C(NC(=O)CC(C)C)CCC=C1
InChIInChI=1S/C16H26N2O2/c1-11(2)9-15(19)17-13-7-5-6-8-14(13)18-16(20)10-12(3)4/h5,7,11-12H,6,8-10H2,1-4H3,(H,17,19)(H,18,20)
InChIKeySCFRMIRWAKKSSU-UHFFFAOYSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide (CID 66796071) is 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide is CC(C)CC(=O)NC1=C(NC(=O)CC(C)C)CCC=C1.
What is the InChIKey of 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide?
The InChIKey is SCFRMIRWAKKSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-11(2)9-15(19)17-13-7-5-6-8-14(13)18-16(20)10-12(3)4/h5,7,11-12H,6,8-10H2,1-4H3,(H,17,19)(H,18,20).
What are the key properties of 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide?
3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide has a molecular weight of 278.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylbutanoylamino)cyclohexa-1,3-dien-1-yl]butanamide is sourced from PubChem (CID 66796071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).