methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate

C15H22N2O5 — CID 119803077

IUPACmethyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cc(C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C15H22N2O5/c1-16-7-5-6-13(18)17-11-8-10(15(19)22-4)9-12(20-2)14(11)21-3/h8-9,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyGMAGAANNPLFASB-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.43
Rot. Bonds8

About methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate

methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate (PubChem CID 119803077) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
PubChem CID119803077
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Namemethyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
SMILESCNCCCC(=O)Nc1cc(C(=O)OC)cc(OC)c1OC
InChIInChI=1S/C15H22N2O5/c1-16-7-5-6-13(18)17-11-8-10(15(19)22-4)9-12(20-2)14(11)21-3/h8-9,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyGMAGAANNPLFASB-UHFFFAOYSA-N
XLogP1.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
4-(methylamino)-N-(2,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 119808116
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
N-(3-methoxy-2,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842237
N-(5-acetamido-2-methoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119680210
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119866737

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate?
The IUPAC name of methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate (CID 119803077) is methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate is CNCCCC(=O)Nc1cc(C(=O)OC)cc(OC)c1OC.
What is the InChIKey of methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate?
The InChIKey is GMAGAANNPLFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-16-7-5-6-13(18)17-11-8-10(15(19)22-4)9-12(20-2)14(11)21-3/h8-9,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate?
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate has a molecular weight of 310.35 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate is sourced from PubChem (CID 119803077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).