methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride

C15H23ClN2O5 — CID 119677751

IUPACmethyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
SMILESCNCCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.Cl
InChIInChI=1S/C15H22N2O5.ClH/c1-16-7-5-6-14(18)17-11-9-13(21-3)12(20-2)8-10(11)15(19)22-4;/h8-9,16H,5-7H2,1-4H3,(H,17,18);1H
InChIKeyQGTXQZOQRBXYRF-UHFFFAOYSA-N
MW346.81 g/mol
LogP1.85
Rot. Bonds8

About methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride

methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride (PubChem CID 119677751) has the molecular formula C15H23ClN2O5 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
PubChem CID119677751
Molecular FormulaC15H23ClN2O5
Molecular Weight346.81 g/mol
Exact Mass346.13
IUPAC Namemethyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
SMILESCNCCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.Cl
InChIInChI=1S/C15H22N2O5.ClH/c1-16-7-5-6-14(18)17-11-9-13(21-3)12(20-2)8-10(11)15(19)22-4;/h8-9,16H,5-7H2,1-4H3,(H,17,18);1H
InChIKeyQGTXQZOQRBXYRF-UHFFFAOYSA-N
XLogP1.85
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 51.85
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

4-(methylamino)-N-(2,4,5-trimethoxyphenyl)butanamide;hydrochloride
CID 119808116
methyl 4,5-dimethoxy-2-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 7917719
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
methyl 4,5-dimethoxy-2-[(2-methoxyacetyl)amino]benzoate
CID 2808926
N-(4-chloro-2,5-dimethoxyphenyl)-4-(methylamino)butanamide
CID 54924434
methyl 4,5-dimethoxy-2-[3-(4-methoxyphenyl)propanoylamino]benzoate
CID 5305505
methyl 2-(3,3-dimethylbutanoylamino)-4,5-dimethoxybenzoate
CID 2104071
N-(5-acetamido-2-methoxyphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119680210
methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
CID 8801684
methyl 2-[(4-amino-3-methoxybutanoyl)amino]-4,5-dimethoxybenzoate
CID 120586654
methyl 2-[[2-(3,4-dimethylphenyl)acetyl]amino]-4,5-dimethoxybenzoate
CID 2120642

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The IUPAC name of methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride (CID 119677751) is methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The canonical SMILES for methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride is CNCCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.Cl.
What is the InChIKey of methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
The InChIKey is QGTXQZOQRBXYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5.ClH/c1-16-7-5-6-14(18)17-11-9-13(21-3)12(20-2)8-10(11)15(19)22-4;/h8-9,16H,5-7H2,1-4H3,(H,17,18);1H.
What are the key properties of methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride?
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride has a molecular weight of 346.81 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride is sourced from PubChem (CID 119677751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).