methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate

C13H16N2O3 — CID 169466105

IUPACmethyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
SMILESCOC(=O)c1ccc(C=CCNC(C)=O)cc1N
InChIInChI=1S/C13H16N2O3/c1-9(16)15-7-3-4-10-5-6-11(12(14)8-10)13(17)18-2/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyKWQNBQZFWVFXKF-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.20
Rot. Bonds4

About methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate

methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate (PubChem CID 169466105) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
PubChem CID169466105
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
SMILESCOC(=O)c1ccc(C=CCNC(C)=O)cc1N
InChIInChI=1S/C13H16N2O3/c1-9(16)15-7-3-4-10-5-6-11(12(14)8-10)13(17)18-2/h3-6,8H,7,14H2,1-2H3,(H,15,16)
InChIKeyKWQNBQZFWVFXKF-UHFFFAOYSA-N
XLogP1.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169465710
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
N-[3-[3-amino-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466078
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993
methyl 3-amino-5-[(E)-2-(3-amino-4-methoxycarbonylphenyl)ethenyl]pyridine-2-carboxylate
CID 176914411
N-[3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466074
ethyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169466574
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
N-[3-(3,4-dimethylphenyl)prop-2-enyl]acetamide
CID 169464973
methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]acetamide
CID 169465509

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate?
The IUPAC name of methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate (CID 169466105) is methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate.
What is the SMILES notation for methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate?
The canonical SMILES for methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate is COC(=O)c1ccc(C=CCNC(C)=O)cc1N.
What is the InChIKey of methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate?
The InChIKey is KWQNBQZFWVFXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)15-7-3-4-10-5-6-11(12(14)8-10)13(17)18-2/h3-6,8H,7,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate?
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate has a molecular weight of 248.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate is sourced from PubChem (CID 169466105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).