3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

C17H23NO3 — CID 76912119

IUPAC3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)C
InChIInChI=1S/C17H23NO3/c1-12(2)11-18(13(3)4)17(21)15-8-5-14(6-9-15)7-10-16(19)20/h5-10,12-13H,11H2,1-4H3,(H,19,20)
InChIKeyUAIUYYNXURYBJR-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.29
Rot. Bonds6

About 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76912119) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76912119
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)CN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)C
InChIInChI=1S/C17H23NO3/c1-12(2)11-18(13(3)4)17(21)15-8-5-14(6-9-15)7-10-16(19)20/h5-10,12-13H,11H2,1-4H3,(H,19,20)
InChIKeyUAIUYYNXURYBJR-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912754
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
3-[4-(5-methylhexan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77013119
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
(E)-3-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 82949775
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76912119) is 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CC(C)CN(C(=O)c1ccc(C=CC(=O)O)cc1)C(C)C.
What is the InChIKey of 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is UAIUYYNXURYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(2)11-18(13(3)4)17(21)15-8-5-14(6-9-15)7-10-16(19)20/h5-10,12-13H,11H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).