3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one

C16H20N2O2 — CID 150473954

IUPAC3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one
SMILESCC(=Cc1ccccc1)C(=O)C1CCCNC(=O)C1N
InChIInChI=1S/C16H20N2O2/c1-11(10-12-6-3-2-4-7-12)15(19)13-8-5-9-18-16(20)14(13)17/h2-4,6-7,10,13-14H,5,8-9,17H2,1H3,(H,18,20)
InChIKeyHSJXITCQMCSDJB-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one

3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one (PubChem CID 150473954) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one.

Molecular Properties

Compound Name3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one
PubChem CID150473954
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one
SMILESCC(=Cc1ccccc1)C(=O)C1CCCNC(=O)C1N
InChIInChI=1S/C16H20N2O2/c1-11(10-12-6-3-2-4-7-12)15(19)13-8-5-9-18-16(20)14(13)17/h2-4,6-7,10,13-14H,5,8-9,17H2,1H3,(H,18,20)
InChIKeyHSJXITCQMCSDJB-UHFFFAOYSA-N
XLogP1.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one?
The IUPAC name of 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one (CID 150473954) is 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one.
What is the SMILES notation for 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one?
The canonical SMILES for 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one is CC(=Cc1ccccc1)C(=O)C1CCCNC(=O)C1N.
What is the InChIKey of 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one?
The InChIKey is HSJXITCQMCSDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(10-12-6-3-2-4-7-12)15(19)13-8-5-9-18-16(20)14(13)17/h2-4,6-7,10,13-14H,5,8-9,17H2,1H3,(H,18,20).
What are the key properties of 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one?
3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one has a molecular weight of 272.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methyl-3-phenylprop-2-enoyl)azepan-2-one is sourced from PubChem (CID 150473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).