2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide

C16H20N2O2 — CID 123192501

IUPAC2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC1=CC(C)(NC(=O)C(=C)C)C=CC=C1
InChIInChI=1S/C16H20N2O2/c1-11(2)14(19)17-13-8-6-7-9-16(5,10-13)18-15(20)12(3)4/h6-10H,1,3H2,2,4-5H3,(H,17,19)(H,18,20)
InChIKeyMFBJUPPTYNNIOB-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.14
Rot. Bonds4

About 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide

2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide (PubChem CID 123192501) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide
PubChem CID123192501
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC1=CC(C)(NC(=O)C(=C)C)C=CC=C1
InChIInChI=1S/C16H20N2O2/c1-11(2)14(19)17-13-8-6-7-9-16(5,10-13)18-15(20)12(3)4/h6-10H,1,3H2,2,4-5H3,(H,17,19)(H,18,20)
InChIKeyMFBJUPPTYNNIOB-UHFFFAOYSA-N
XLogP2.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide (CID 123192501) is 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide is C=C(C)C(=O)NC1=CC(C)(NC(=O)C(=C)C)C=CC=C1.
What is the InChIKey of 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide?
The InChIKey is MFBJUPPTYNNIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)14(19)17-13-8-6-7-9-16(5,10-13)18-15(20)12(3)4/h6-10H,1,3H2,2,4-5H3,(H,17,19)(H,18,20).
What are the key properties of 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide?
2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide has a molecular weight of 272.35 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-3-(2-methylprop-2-enoylamino)cyclohepta-1,4,6-trien-1-yl]prop-2-enamide is sourced from PubChem (CID 123192501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).