methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate

C13H18N2O4 — CID 108744866

IUPACmethyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
SMILESCCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1O
InChIInChI=1S/C13H18N2O4/c1-4-15(5-2)13(18)14-10-7-6-9(8-11(10)16)12(17)19-3/h6-8,16H,4-5H2,1-3H3,(H,14,18)
InChIKeyTVBLVLRYGPZVJC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.05
Rot. Bonds4

About methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate

methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate (PubChem CID 108744866) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
PubChem CID108744866
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
SMILESCCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1O
InChIInChI=1S/C13H18N2O4/c1-4-15(5-2)13(18)14-10-7-6-9(8-11(10)16)12(17)19-3/h6-8,16H,4-5H2,1-3H3,(H,14,18)
InChIKeyTVBLVLRYGPZVJC-UHFFFAOYSA-N
XLogP2.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate 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

1,1-diethyl-3-(2-hydroxy-4-methylphenyl)urea
CID 14208459
4-[[butyl(ethyl)carbamoyl]amino]-3-hydroxybenzoic acid
CID 61186414
methyl 4-(2-bromobutanoylamino)-3-hydroxybenzoate
CID 108744856
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
methyl 4-formamido-3-hydroxybenzoate
CID 91622889
methyl 3-hydroxy-4-[[2-(trifluoromethylsulfanyl)acetyl]amino]benzoate
CID 75392071
methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
CID 108767112
methyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-3-hydroxybenzoate
CID 108744924
3-(2-amino-4-hydroxyphenyl)-1,1-diethylurea
CID 107698052
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587

Frequently Asked Questions

What is the IUPAC name of methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate (CID 108744866) is methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate is CCN(CC)C(=O)Nc1ccc(C(=O)OC)cc1O.
What is the InChIKey of methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate?
The InChIKey is TVBLVLRYGPZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-15(5-2)13(18)14-10-7-6-9(8-11(10)16)12(17)19-3/h6-8,16H,4-5H2,1-3H3,(H,14,18).
What are the key properties of methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate?
methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate has a molecular weight of 266.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate is sourced from PubChem (CID 108744866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).