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

C17H23NO3 — CID 77064799

IUPAC3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCC(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H23NO3/c1-5-6-13(3)18(4)17(21)15-11-14(8-7-12(15)2)9-10-16(19)20/h7-11,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyPCWAMLJBEDRTNJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.35
Rot. Bonds6

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

3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77064799) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID77064799
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCCC(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1C
InChIInChI=1S/C17H23NO3/c1-5-6-13(3)18(4)17(21)15-11-14(8-7-12(15)2)9-10-16(19)20/h7-11,13H,5-6H2,1-4H3,(H,19,20)
InChIKeyPCWAMLJBEDRTNJ-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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

3-[3-[2-hydroxypropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064845
3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
3-[3-[cyclopropyl(methyl)carbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 77064879
N,2-dimethyl-N-pentan-2-ylbenzamide
CID 71253300
(E)-3-[3-[1-(dimethylamino)propan-2-ylcarbamoyl]-4-methylphenyl]prop-2-enoic acid
CID 82940753
(E)-3-[4-(dimethylamino)-3-pentan-2-ylphenyl]prop-2-enoic acid
CID 70466876
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
(E)-3-[3-(3-chloropropanoyl)-4-methylphenyl]prop-2-enoic acid
CID 134621890
3-[3-(2-ethoxyethylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064809
(E)-3-[3-(3,4-dihydroxypyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 106673590

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 77064799) is 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is CCCC(C)N(C)C(=O)c1cc(C=CC(=O)O)ccc1C.
What is the InChIKey of 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is PCWAMLJBEDRTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-6-13(3)18(4)17(21)15-11-14(8-7-12(15)2)9-10-16(19)20/h7-11,13H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid?
3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-[methyl(pentan-2-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77064799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).