methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate

C18H29NO4 — CID 10496583

IUPACmethyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate
SMILESCCCCNC(CCC)c1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C18H29NO4/c1-6-8-10-19-15(9-7-2)13-11-16(21-3)17(22-4)12-14(13)18(20)23-5/h11-12,15,19H,6-10H2,1-5H3
InChIKeyMIUSDYRHPYNFIT-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.72
Rot. Bonds10

About methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate

methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate (PubChem CID 10496583) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate
PubChem CID10496583
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Namemethyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate
SMILESCCCCNC(CCC)c1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C18H29NO4/c1-6-8-10-19-15(9-7-2)13-11-16(21-3)17(22-4)12-14(13)18(20)23-5/h11-12,15,19H,6-10H2,1-5H3
InChIKeyMIUSDYRHPYNFIT-UHFFFAOYSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
CID 66515274
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
CID 139719603
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
(2S)-2-[(4,5-dimethoxy-2-methylbenzoyl)amino]hexanoic acid
CID 120614513
methyl 4-(butylsulfamoyl)-2-methoxybenzoate
CID 167914017
methyl 2-(2-hydroxyacetyl)oxy-4,5-dimethoxybenzoate
CID 130260315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate (CID 10496583) is methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate is CCCCNC(CCC)c1cc(OC)c(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate?
The InChIKey is MIUSDYRHPYNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-6-8-10-19-15(9-7-2)13-11-16(21-3)17(22-4)12-14(13)18(20)23-5/h11-12,15,19H,6-10H2,1-5H3.
What are the key properties of methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate?
methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate has a molecular weight of 323.43 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(butylamino)butyl]-4,5-dimethoxybenzoate is sourced from PubChem (CID 10496583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).