3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

C14H18N2O4 — CID 114469487

IUPAC3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(2)9-20-7-6-15-14(19)16-12-5-3-4-11(8-12)13(17)18/h3-5,8H,1,6-7,9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyHWFRWRWEEDMPMZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.10
Rot. Bonds7

About 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid

3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (PubChem CID 114469487) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
PubChem CID114469487
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
SMILESC=C(C)COCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O4/c1-10(2)9-20-7-6-15-14(19)16-12-5-3-4-11(8-12)13(17)18/h3-5,8H,1,6-7,9H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyHWFRWRWEEDMPMZ-UHFFFAOYSA-N
XLogP2.10
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469316
3-chloro-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469438
1-(3,5-dichlorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 103769234
3-[3-(methylamino)propylcarbamoylamino]benzoic acid
CID 61404161
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
5-chloro-2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469348
N-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethylcarbamoylamino]benzamide
CID 75456654
3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
1-(2-fluorophenyl)-3-[2-(2-methylprop-2-enoxy)ethyl]urea
CID 113258094

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid (CID 114469487) is 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is C=C(C)COCCNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
The InChIKey is HWFRWRWEEDMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(2)9-20-7-6-15-14(19)16-12-5-3-4-11(8-12)13(17)18/h3-5,8H,1,6-7,9H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid?
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 114469487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).