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

C16H21NO4 — CID 76911606

IUPAC3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-12(2)17(9-4-10-18)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11-12,18H,4,9-10H2,1-2H3,(H,19,20)
InChIKeyIDBUVFUNUZLQSE-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.02
Rot. Bonds7

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

3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76911606) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID76911606
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(CCCO)C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO4/c1-12(2)17(9-4-10-18)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11-12,18H,4,9-10H2,1-2H3,(H,19,20)
InChIKeyIDBUVFUNUZLQSE-UHFFFAOYSA-N
XLogP2.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76911037
3-[3-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]phenyl]prop-2-enoic acid
CID 76910322
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066
(E)-3-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54994969
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-[3-[methyl(phenyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907328
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
N-(3-hydroxypropyl)-N-propan-2-yl-2H-benzotriazole-5-carboxamide
CID 54916380
(E)-3-[3-[2-ethoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81061843
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 28784611
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 76911606) is 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CC(C)N(CCCO)C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is IDBUVFUNUZLQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(2)17(9-4-10-18)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11-12,18H,4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-hydroxypropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76911606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).