(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide

C22H26N2O2 — CID 35614601

IUPAC(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17-5-11-21(26-2)19(15-17)8-12-22(25)23-16-18-6-9-20(10-7-18)24-13-3-4-14-24/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,23,25)/b12-8+
InChIKeyGYPIOFWFWBRMII-XYOKQWHBSA-N
MW350.46 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide

(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (PubChem CID 35614601) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
PubChem CID35614601
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C22H26N2O2/c1-17-5-11-21(26-2)19(15-17)8-12-22(25)23-16-18-6-9-20(10-7-18)24-13-3-4-14-24/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,23,25)/b12-8+
InChIKeyGYPIOFWFWBRMII-XYOKQWHBSA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 8781214
(E)-3-(2-methoxy-5-methylphenyl)-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 33030298
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
N-(1H-imidazol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77075442
(E)-3-(2-methoxy-5-methylphenyl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 78840707
2-methoxy-3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]propanoic acid
CID 106108090
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
N'-(2-methoxy-5-methylphenyl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]oxamide
CID 16892238
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43242065

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide (CID 35614601) is (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
The InChIKey is GYPIOFWFWBRMII-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17-5-11-21(26-2)19(15-17)8-12-22(25)23-16-18-6-9-20(10-7-18)24-13-3-4-14-24/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,23,25)/b12-8+.
What are the key properties of (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide?
(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide has a molecular weight of 350.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 35614601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).