methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate

C14H15NO3 — CID 101024124

IUPACmethyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate
SMILESC=CC(=O)N(CC(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-4-13(16)15(10-11(2)14(17)18-3)12-8-6-5-7-9-12/h4-9H,1-2,10H2,3H3
InChIKeyVMABRVLDIJGYFR-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate

methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate (PubChem CID 101024124) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate
PubChem CID101024124
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate
SMILESC=CC(=O)N(CC(=C)C(=O)OC)c1ccccc1
InChIInChI=1S/C14H15NO3/c1-4-13(16)15(10-11(2)14(17)18-3)12-8-6-5-7-9-12/h4-9H,1-2,10H2,3H3
InChIKeyVMABRVLDIJGYFR-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(N-acetylanilino)methyl]prop-2-enoate
CID 122402502
N-methoxy-N-phenylprop-2-enamide
CID 11816178
N-butyl-N-phenylprop-2-enamide
CID 43619884
methyl 2-methylidene-4-oxohex-5-enoate;styrene
CID 69428971
methyl 2-benzylprop-2-enoate
CID 575761
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357
2-(3,4-dimethoxy-N-prop-2-enoylanilino)acetic acid
CID 125473237
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
but-2-ene;methyl 2-benzylprop-2-enoate;2-methylprop-2-enoic acid
CID 174894850
methyl 3-benzyl-2-methylpenta-2,4-dienoate
CID 174507685
N-hydroxy-N-phenylprop-2-enamide
CID 11367183
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate (CID 101024124) is methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate is C=CC(=O)N(CC(=C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate?
The InChIKey is VMABRVLDIJGYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-13(16)15(10-11(2)14(17)18-3)12-8-6-5-7-9-12/h4-9H,1-2,10H2,3H3.
What are the key properties of methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate?
methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-prop-2-enoylanilino)methyl]prop-2-enoate is sourced from PubChem (CID 101024124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).