3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

C16H22N2O3 — CID 76937016

IUPAC3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(C)NC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-4-5-12(2)17-16(21)18-14-9-6-13(7-10-14)8-11-15(19)20/h6-12H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRBILLKZBLHKONE-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.48
Rot. Bonds7

About 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid

3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (PubChem CID 76937016) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
PubChem CID76937016
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
SMILESCCCCC(C)NC(=O)Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-3-4-5-12(2)17-16(21)18-14-9-6-13(7-10-14)8-11-15(19)20/h6-12H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRBILLKZBLHKONE-UHFFFAOYSA-N
XLogP3.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.48
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-acetamidophenyl)-N-heptan-2-ylprop-2-enamide
CID 46571095
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
CID 70999279
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
3-[4-(prop-2-ynylcarbamoylamino)phenyl]prop-2-enoic acid
CID 61192820
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-[[methyl(3-methylbutyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 76903971
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid (CID 76937016) is 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is CCCCC(C)NC(=O)Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is RBILLKZBLHKONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-4-5-12(2)17-16(21)18-14-9-6-13(7-10-14)8-11-15(19)20/h6-12H,3-5H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid?
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76937016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).