4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid

C14H18N2O3 — CID 106191193

IUPAC4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)=CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-7H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRGYAKXYUGZPYAK-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.15
Rot. Bonds5

About 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid

4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid (PubChem CID 106191193) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
PubChem CID106191193
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
SMILESCC(C)=CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-7H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyRGYAKXYUGZPYAK-UHFFFAOYSA-N
XLogP2.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[[1-(hydroxymethyl)cyclobutyl]methylcarbamoylamino]methyl]benzoic acid
CID 122020828
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[(2-hydroxy-2-methylpentyl)carbamoylamino]methyl]benzoic acid
CID 122021167
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid (CID 106191193) is 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid is CC(C)=CCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid?
The InChIKey is RGYAKXYUGZPYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)7-8-15-14(19)16-9-11-3-5-12(6-4-11)13(17)18/h3-7H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid?
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 106191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).