3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid

C16H20N2O3 — CID 61202884

IUPAC3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-11(13-6-7-13)18(2)16(21)17-14-8-3-12(4-9-14)5-10-15(19)20/h3-5,8-11,13H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAULIQVGOXVWUJI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid

3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 61202884) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
PubChem CID61202884
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)C(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H20N2O3/c1-11(13-6-7-13)18(2)16(21)17-14-8-3-12(4-9-14)5-10-15(19)20/h3-5,8-11,13H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyAULIQVGOXVWUJI-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[cyclobutylmethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76950847
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971
5-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61201200
3-[4-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]phenyl]prop-2-enoic acid
CID 77016644
1-(1-cyclopropylethyl)-1-methyl-3-pyridin-3-ylurea
CID 24657988
(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 81155229
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 61406052
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
(E)-3-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]prop-2-enoic acid
CID 45387395
N-[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]acetamide
CID 23455779

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid (CID 61202884) is 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid is CC(C1CC1)N(C)C(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AULIQVGOXVWUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(13-6-7-13)18(2)16(21)17-14-8-3-12(4-9-14)5-10-15(19)20/h3-5,8-11,13H,6-7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid?
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 61202884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).