methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate

C15H20N2O3 — CID 170489571

IUPACmethyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)cc(N)c1C
InChIInChI=1S/C15H20N2O3/c1-10-13(15(19)20-3)8-12(9-14(10)16)6-4-5-7-17-11(2)18/h4,6,8-9H,5,7,16H2,1-3H3,(H,17,18)
InChIKeyGKTNWQZFDAYAEP-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.90
Rot. Bonds5

About methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate

methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate (PubChem CID 170489571) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
PubChem CID170489571
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCCNC(C)=O)cc(N)c1C
InChIInChI=1S/C15H20N2O3/c1-10-13(15(19)20-3)8-12(9-14(10)16)6-4-5-7-17-11(2)18/h4,6,8-9H,5,7,16H2,1-3H3,(H,17,18)
InChIKeyGKTNWQZFDAYAEP-UHFFFAOYSA-N
XLogP1.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetamidobut-1-enyl)-2-methylbenzoate
CID 170489218
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
N-[4-(4-amino-3,5-difluorophenyl)but-3-enyl]acetamide
CID 170488732
N-[4-(3-amino-5-fluoro-2-methylphenyl)but-3-enyl]acetamide
CID 170488686
methyl 4-(4-acetamidobut-1-enyl)thiophene-2-carboxylate
CID 170488502
methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
N-[4-(3,5-difluoro-4-methoxyphenyl)but-3-enyl]acetamide
CID 170489005
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
CID 170488562

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate?
The IUPAC name of methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate (CID 170489571) is methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate.
What is the SMILES notation for methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate?
The canonical SMILES for methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate is COC(=O)c1cc(C=CCCNC(C)=O)cc(N)c1C.
What is the InChIKey of methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate?
The InChIKey is GKTNWQZFDAYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10-13(15(19)20-3)8-12(9-14(10)16)6-4-5-7-17-11(2)18/h4,6,8-9H,5,7,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate?
methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate has a molecular weight of 276.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate is sourced from PubChem (CID 170489571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).