(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid

C14H18N2O3 — CID 109375013

IUPAC(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)NCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)16-14(19)15-9-12-5-3-11(4-6-12)7-8-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+
InChIKeyCXEXYOKWROYIQP-BQYQJAHWSA-N
MW262.31 g/mol
LogP1.99
Rot. Bonds5

About (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 109375013) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID109375013
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCC(C)NC(=O)NCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H18N2O3/c1-10(2)16-14(19)15-9-12-5-3-11(4-6-12)7-8-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+
InChIKeyCXEXYOKWROYIQP-BQYQJAHWSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.99
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-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
CID 113374831
(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 116658869
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47216205
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
1-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-propan-2-ylurea
CID 40727881
(E)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 60556286
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid (CID 109375013) is (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid is CC(C)NC(=O)NCc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is CXEXYOKWROYIQP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)16-14(19)15-9-12-5-3-11(4-6-12)7-8-13(17)18/h3-8,10H,9H2,1-2H3,(H,17,18)(H2,15,16,19)/b8-7+.
What are the key properties of (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).