methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate

C24H31NO6 — CID 132668747

IUPACmethyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C24H31NO6/c1-8-19(31-16-11-9-15(10-12-16)24(2,3)4)22(26)25-18-14-21(29-6)20(28-5)13-17(18)23(27)30-7/h9-14,19H,8H2,1-7H3,(H,25,26)
InChIKeyJKBIKGRKGMQIAI-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.58
Rot. Bonds8

About methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate

methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate (PubChem CID 132668747) has the molecular formula C24H31NO6 and a molecular weight of 429.51 g/mol. Its IUPAC name is methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
PubChem CID132668747
Molecular FormulaC24H31NO6
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Namemethyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C24H31NO6/c1-8-19(31-16-11-9-15(10-12-16)24(2,3)4)22(26)25-18-14-21(29-6)20(28-5)13-17(18)23(27)30-7/h9-14,19H,8H2,1-7H3,(H,25,26)
InChIKeyJKBIKGRKGMQIAI-UHFFFAOYSA-N
XLogP4.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-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 4,5-dimethoxy-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]amino]benzoate
CID 100518071
methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
CID 28631989
methyl 3-[2-(4-tert-butylphenoxy)butanoylamino]-4-methylbenzoate
CID 132657766
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
(2R)-N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082643
2-(4-tert-butylphenoxy)-N-naphthalen-1-ylbutanamide
CID 132654391
N-(2,4-dimethoxyphenyl)-2-(4-ethylphenoxy)butanamide
CID 132652445
methyl 2-[2-(4-fluorophenoxy)propanoylamino]-4,5-dimethoxybenzoate
CID 18084077
2-(4-tert-butylphenoxy)-N-[(2-methoxyphenyl)methyl]butanamide
CID 132653687
2-(4-ethylphenoxy)-N-(2-methoxyphenyl)butanamide
CID 53288679
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
(2S)-2-(4-chlorophenoxy)-N-(2,4-dimethoxyphenyl)butanamide
CID 9173271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate (CID 132668747) is methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate is CCC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate?
The InChIKey is JKBIKGRKGMQIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO6/c1-8-19(31-16-11-9-15(10-12-16)24(2,3)4)22(26)25-18-14-21(29-6)20(28-5)13-17(18)23(27)30-7/h9-14,19H,8H2,1-7H3,(H,25,26).
What are the key properties of methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate?
methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate has a molecular weight of 429.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 132668747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).