5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid

C15H18N2O3 — CID 63654218

IUPAC5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-4-8-17(9-5-2)15(20)16-12-7-6-11(3)13(10-12)14(18)19/h4-7,10H,1-2,8-9H2,3H3,(H,16,20)(H,18,19)
InChIKeyMXCYNDDBJPQIJS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.90
Rot. Bonds6

About 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid

5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid (PubChem CID 63654218) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
PubChem CID63654218
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C15H18N2O3/c1-4-8-17(9-5-2)15(20)16-12-7-6-11(3)13(10-12)14(18)19/h4-7,10H,1-2,8-9H2,3H3,(H,16,20)(H,18,19)
InChIKeyMXCYNDDBJPQIJS-UHFFFAOYSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[[2-methoxyethyl(prop-2-enyl)carbamoyl]amino]benzoic acid
CID 103339889
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653720
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
4-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209575
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112570
5-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653892
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
CID 4614522
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
2-methyl-5-[[methyl(3-methylbutyl)carbamoyl]amino]benzoic acid
CID 63653370
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
5-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-2-methylbenzoic acid
CID 63653548

Frequently Asked Questions

What is the IUPAC name of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid (CID 63654218) is 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid is C=CCN(CC=C)C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid?
The InChIKey is MXCYNDDBJPQIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-8-17(9-5-2)15(20)16-12-7-6-11(3)13(10-12)14(18)19/h4-7,10H,1-2,8-9H2,3H3,(H,16,20)(H,18,19).
What are the key properties of 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid?
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 63654218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).