methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate

C15H21NO4 — CID 38953143

IUPACmethyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCOCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11(2)10-20-9-8-14(17)16-13-6-4-12(5-7-13)15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyGYBTUGSLNWOPSQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.47
Rot. Bonds7

About methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate

methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate (PubChem CID 38953143) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
PubChem CID38953143
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCOCC(C)C)cc1
InChIInChI=1S/C15H21NO4/c1-11(2)10-20-9-8-14(17)16-13-6-4-12(5-7-13)15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyGYBTUGSLNWOPSQ-UHFFFAOYSA-N
XLogP2.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chloroethoxy)phenyl]-3-(2-methylpropoxy)propanamide
CID 139895476
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-(2-methylpropoxy)propanamide
CID 46451811
4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(2-methylpropoxy)propanamide
CID 55778329
methyl 4-(3-cyanopropanoylamino)benzoate
CID 94261035
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[(2-bromoacetyl)amino]benzoate
CID 3416406
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate (CID 38953143) is methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCOCC(C)C)cc1.
What is the InChIKey of methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate?
The InChIKey is GYBTUGSLNWOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)10-20-9-8-14(17)16-13-6-4-12(5-7-13)15(18)19-3/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate?
methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methylpropoxy)propanoylamino]benzoate is sourced from PubChem (CID 38953143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).