(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid

C12H14N2O3 — CID 81290321

IUPAC(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
SMILESCCc1cc(/C=C/C(=O)O)ccc1NC(N)=O
InChIInChI=1S/C12H14N2O3/c1-2-9-7-8(4-6-11(15)16)3-5-10(9)14-12(13)17/h3-7H,2H2,1H3,(H,15,16)(H3,13,14,17)/b6-4+
InChIKeyFCBCJJZJHWDJCM-GQCTYLIASA-N
MW234.26 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid

(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid (PubChem CID 81290321) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
PubChem CID81290321
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
SMILESCCc1cc(/C=C/C(=O)O)ccc1NC(N)=O
InChIInChI=1S/C12H14N2O3/c1-2-9-7-8(4-6-11(15)16)3-5-10(9)14-12(13)17/h3-7H,2H2,1H3,(H,15,16)(H3,13,14,17)/b6-4+
InChIKeyFCBCJJZJHWDJCM-GQCTYLIASA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-ethyl-4-(3,3,3-trifluoropropanoylamino)phenyl]prop-2-enoic acid
CID 81288227
(E)-3-[3-ethyl-4-[(2-propoxyacetyl)amino]phenyl]prop-2-enoic acid
CID 107940826
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-(ethylamino)phenoxy]propoxy]-4-(ethylamino)phenyl]prop-2-enoic acid
CID 59467294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid (CID 81290321) is (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid is CCc1cc(/C=C/C(=O)O)ccc1NC(N)=O.
What is the InChIKey of (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid?
The InChIKey is FCBCJJZJHWDJCM-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-9-7-8(4-6-11(15)16)3-5-10(9)14-12(13)17/h3-7H,2H2,1H3,(H,15,16)(H3,13,14,17)/b6-4+.
What are the key properties of (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid?
(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid is sourced from PubChem (CID 81290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).