3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid

C16H20N2O3 — CID 115340495

IUPAC3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
SMILESC=CCN(CC=C)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H20N2O3/c1-3-10-18(11-4-2)16(21)17-14-7-5-6-13(12-14)8-9-15(19)20/h3-7,12H,1-2,8-11H2,(H,17,21)(H,19,20)
InChIKeyKCSJXJPBPXSDKA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.91
Rot. Bonds8

About 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid

3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid (PubChem CID 115340495) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
PubChem CID115340495
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid
SMILESC=CCN(CC=C)C(=O)Nc1cccc(CCC(=O)O)c1
InChIInChI=1S/C16H20N2O3/c1-3-10-18(11-4-2)16(21)17-14-7-5-6-13(12-14)8-9-15(19)20/h3-7,12H,1-2,8-11H2,(H,17,21)(H,19,20)
InChIKeyKCSJXJPBPXSDKA-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.91
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

1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
2-[(3-fluorophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79265189
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-(prop-2-enylsulfonylamino)phenyl]propanoic acid
CID 115339509
3-[3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340723
2-[(3-cyanophenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79264574
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620
3-[4-[[4-[bis(prop-2-enyl)carbamoylamino]phenyl]methyl]phenyl]-1,1-bis(prop-2-enyl)urea
CID 4614522
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid (CID 115340495) is 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid is C=CCN(CC=C)C(=O)Nc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is KCSJXJPBPXSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-10-18(11-4-2)16(21)17-14-7-5-6-13(12-14)8-9-15(19)20/h3-7,12H,1-2,8-11H2,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid?
3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(prop-2-enyl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115340495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).