2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid

C18H22N2O5 — CID 126778630

IUPAC2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESCNC(=O)c1ccc(C=CC(=O)N(CC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5/c1-19-18(24)14-5-2-13(3-6-14)4-7-16(21)20(12-17(22)23)15-8-10-25-11-9-15/h2-7,15H,8-12H2,1H3,(H,19,24)(H,22,23)
InChIKeyNVCCFBMLIPEJTC-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.15
Rot. Bonds6

About 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid

2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid (PubChem CID 126778630) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
PubChem CID126778630
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
SMILESCNC(=O)c1ccc(C=CC(=O)N(CC(=O)O)C2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5/c1-19-18(24)14-5-2-13(3-6-14)4-7-16(21)20(12-17(22)23)15-8-10-25-11-9-15/h2-7,15H,8-12H2,1H3,(H,19,24)(H,22,23)
InChIKeyNVCCFBMLIPEJTC-UHFFFAOYSA-N
XLogP1.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[cyclopropyl(ethyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 103597808
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 129009136
2-[[(Z)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132968436
2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126772951
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132967853
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126775673
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)prop-2-enamide
CID 90607056
(E)-3-(4-nitrophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 90554786
2-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 154740702

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid (CID 126778630) is 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid is CNC(=O)c1ccc(C=CC(=O)N(CC(=O)O)C2CCOCC2)cc1.
What is the InChIKey of 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
The InChIKey is NVCCFBMLIPEJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-19-18(24)14-5-2-13(3-6-14)4-7-16(21)20(12-17(22)23)15-8-10-25-11-9-15/h2-7,15H,8-12H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid?
2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 126778630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).