3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid

C14H17NO3 — CID 54971533

IUPAC3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-3-10-15(2)14(18)12-7-4-11(5-8-12)6-9-13(16)17/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyGQKRHUFRCDLGLR-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.27
Rot. Bonds5

About 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid

3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 54971533) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID54971533
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-3-10-15(2)14(18)12-7-4-11(5-8-12)6-9-13(16)17/h4-9H,3,10H2,1-2H3,(H,16,17)
InChIKeyGQKRHUFRCDLGLR-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.27
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-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
CID 109375129
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
4-fluoro-N-methyl-N-propylbenzamide
CID 60928889
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
(E)-N-methyl-3-(4-phenylphenyl)-N-propylprop-2-enamide
CID 18737343
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid (CID 54971533) is 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid is CCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is GQKRHUFRCDLGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-10-15(2)14(18)12-7-4-11(5-8-12)6-9-13(16)17/h4-9H,3,10H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).