(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid

C14H18N2O3 — CID 107580334

IUPAC(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCCNC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-3-6-15-14(19)16-12-8-10(2)7-11(9-12)4-5-13(17)18/h4-5,7-9H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19)/b5-4+
InChIKeyWCFHVIKBNGXMEF-SNAWJCMRSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds5

About (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 107580334) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID107580334
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCCNC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-3-6-15-14(19)16-12-8-10(2)7-11(9-12)4-5-13(17)18/h4-5,7-9H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19)/b5-4+
InChIKeyWCFHVIKBNGXMEF-SNAWJCMRSA-N
XLogP2.62
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 ≤ 52.62
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-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580033
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580250
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
1-[4-[3-(4-methoxy-3,5-dimethylphenyl)prop-2-enoyl]phenyl]-3-propylurea
CID 175151212
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
1-[3-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-propylurea
CID 67712663
3-[4-[(3-methoxy-3-oxopropyl)carbamoylamino]phenyl]prop-2-enoic acid
CID 61299940
1-(3,5-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47194755

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid (CID 107580334) is (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid is CCCNC(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is WCFHVIKBNGXMEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-6-15-14(19)16-12-8-10(2)7-11(9-12)4-5-13(17)18/h4-5,7-9H,3,6H2,1-2H3,(H,17,18)(H2,15,16,19)/b5-4+.
What are the key properties of (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107580334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).