methyl 3-amino-4-(3-methoxypropanoylamino)benzoate

C12H16N2O4 — CID 110480525

IUPACmethyl 3-amino-4-(3-methoxypropanoylamino)benzoate
SMILESCOCCC(=O)Nc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-11(15)14-10-4-3-8(7-9(10)13)12(16)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyVOWFJQZERJCAKW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-amino-4-(3-methoxypropanoylamino)benzoate

methyl 3-amino-4-(3-methoxypropanoylamino)benzoate (PubChem CID 110480525) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-amino-4-(3-methoxypropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-methoxypropanoylamino)benzoate
PubChem CID110480525
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-amino-4-(3-methoxypropanoylamino)benzoate
SMILESCOCCC(=O)Nc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C12H16N2O4/c1-17-6-5-11(15)14-10-4-3-8(7-9(10)13)12(16)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyVOWFJQZERJCAKW-UHFFFAOYSA-N
XLogP1.03
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-hydroxyphenyl)-3-methoxypropanamide
CID 107697634
N-(2-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560276
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
methyl 3-amino-4-[(2-amino-3-hydroxypropanoyl)amino]benzoate
CID 110480708
N-(4-chloro-2-iodophenyl)-3-methoxypropanamide
CID 103766747
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
methyl 3-amino-4-(furan-2-carbonylamino)benzoate
CID 110481051
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-methoxypropanoylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(3-methoxypropanoylamino)benzoate (CID 110480525) is methyl 3-amino-4-(3-methoxypropanoylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-methoxypropanoylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-methoxypropanoylamino)benzoate is COCCC(=O)Nc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-(3-methoxypropanoylamino)benzoate?
The InChIKey is VOWFJQZERJCAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-6-5-11(15)14-10-4-3-8(7-9(10)13)12(16)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-amino-4-(3-methoxypropanoylamino)benzoate?
methyl 3-amino-4-(3-methoxypropanoylamino)benzoate has a molecular weight of 252.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-methoxypropanoylamino)benzoate is sourced from PubChem (CID 110480525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).