2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid

C16H20N2O3 — CID 63112570

IUPAC2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-5-7-18(8-6-2)16(21)17-14-12(4)9-11(3)10-13(14)15(19)20/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,17,21)(H,19,20)
InChIKeyUDZYKKJFRHLZSO-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.21
Rot. Bonds6

About 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid

2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid (PubChem CID 63112570) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
PubChem CID63112570
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESC=CCN(CC=C)C(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-5-7-18(8-6-2)16(21)17-14-12(4)9-11(3)10-13(14)15(19)20/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,17,21)(H,19,20)
InChIKeyUDZYKKJFRHLZSO-UHFFFAOYSA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.21
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

3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
5-[bis(prop-2-enyl)carbamoylamino]-2-methylbenzoic acid
CID 63654218
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dichlorobenzoic acid
CID 61193637
3,5-dimethyl-2-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 63959930
2-[carboxymethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 63644567
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,5-dimethylbenzoic acid
CID 63112409
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
2-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]acetic acid
CID 61183574
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
3,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]benzoic acid
CID 66475891

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid (CID 63112570) is 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid is C=CCN(CC=C)C(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The InChIKey is UDZYKKJFRHLZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-7-18(8-6-2)16(21)17-14-12(4)9-11(3)10-13(14)15(19)20/h5-6,9-10H,1-2,7-8H2,3-4H3,(H,17,21)(H,19,20).
What are the key properties of 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid?
2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-enyl)carbamoylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63112570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).