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

C13H15NO3 — CID 122402502

IUPACmethyl 2-[(N-acetylanilino)methyl]prop-2-enoate
SMILESC=C(CN(C(C)=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO3/c1-10(13(16)17-3)9-14(11(2)15)12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyMIFXCQKHUGKNHC-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.77
Rot. Bonds4

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

methyl 2-[(N-acetylanilino)methyl]prop-2-enoate (PubChem CID 122402502) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[(N-acetylanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(N-acetylanilino)methyl]prop-2-enoate
PubChem CID122402502
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-[(N-acetylanilino)methyl]prop-2-enoate
SMILESC=C(CN(C(C)=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C13H15NO3/c1-10(13(16)17-3)9-14(11(2)15)12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3
InChIKeyMIFXCQKHUGKNHC-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.77
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-prop-2-enoylanilino)methyl]prop-2-enoate
CID 101024124
methyl (Z)-2-[(N-acetylanilino)methyl]-3-phenylprop-2-enoate
CID 102456395
methyl 2-benzylprop-2-enoate
CID 575761
N-(bromomethyl)-N-phenylacetamide
CID 67904201
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
2-(N-acetylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 113167201
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
2-(N-acetylanilino)-N-cyclopentylacetamide
CID 113167073
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087
CID 146162510
CID 146162510
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
3-methoxycarbonylbut-3-enoic acid
CID 4613903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(N-acetylanilino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(N-acetylanilino)methyl]prop-2-enoate (CID 122402502) is methyl 2-[(N-acetylanilino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(N-acetylanilino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(N-acetylanilino)methyl]prop-2-enoate is C=C(CN(C(C)=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(N-acetylanilino)methyl]prop-2-enoate?
The InChIKey is MIFXCQKHUGKNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(13(16)17-3)9-14(11(2)15)12-7-5-4-6-8-12/h4-8H,1,9H2,2-3H3.
What are the key properties of methyl 2-[(N-acetylanilino)methyl]prop-2-enoate?
methyl 2-[(N-acetylanilino)methyl]prop-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(N-acetylanilino)methyl]prop-2-enoate is sourced from PubChem (CID 122402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).