4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid

C14H19NO5 — CID 98023407

IUPAC4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid
SMILESCOc1cc(C)c(C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-9-7-11(19-2)12(20-3)8-10(9)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXPNVLTDZMYJFFG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.61
Rot. Bonds7

About 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid

4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid (PubChem CID 98023407) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid
PubChem CID98023407
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid
SMILESCOc1cc(C)c(C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C14H19NO5/c1-9-7-11(19-2)12(20-3)8-10(9)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXPNVLTDZMYJFFG-UHFFFAOYSA-N
XLogP1.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 28831828
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
4-[(4-amino-2-methoxybenzoyl)amino]butanoic acid
CID 107207734
5-[(4-methoxy-2-methylbenzoyl)amino]pentanoic acid
CID 119234134
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
2,5-dimethoxy-N-(3-methoxypropyl)-4-methylbenzamide
CID 110763222
3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119177603
4-[(2-amino-4-methoxybenzoyl)amino]butanoic acid
CID 80504243
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid (CID 98023407) is 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid is COc1cc(C)c(C(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid?
The InChIKey is XPNVLTDZMYJFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-7-11(19-2)12(20-3)8-10(9)14(18)15-6-4-5-13(16)17/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid?
4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 98023407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).