(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide

C21H25NO2 — CID 46585241

IUPAC(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccccc2COC(C)C)c1
InChIInChI=1S/C21H25NO2/c1-16(2)24-15-20-10-5-4-9-19(20)14-22-21(23)12-11-18-8-6-7-17(3)13-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-11+
InChIKeyXIEKUGDCQCNDNK-VAWYXSNFSA-N
MW323.44 g/mol
LogP4.25
Rot. Bonds7

About (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide

(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide (PubChem CID 46585241) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
PubChem CID46585241
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCc2ccccc2COC(C)C)c1
InChIInChI=1S/C21H25NO2/c1-16(2)24-15-20-10-5-4-9-19(20)14-22-21(23)12-11-18-8-6-7-17(3)13-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-11+
InChIKeyXIEKUGDCQCNDNK-VAWYXSNFSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.25
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-methyl-N-[2-oxo-2-[[2-(propan-2-yloxymethyl)phenyl]methylamino]ethyl]benzamide
CID 38556545
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
2-methyl-N-[4-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]propanamide
CID 78773493
3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 4796977
(E)-3-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 115342604
N-[(2-methoxyphenyl)methyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 74509472
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
N-methyl-4-[3-oxo-3-[[3-(propan-2-yloxymethyl)phenyl]methylamino]prop-1-enyl]benzamide
CID 76863711
N-(1,3-dihydroxypropan-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 77065093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide (CID 46585241) is (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)NCc2ccccc2COC(C)C)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is XIEKUGDCQCNDNK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(2)24-15-20-10-5-4-9-19(20)14-22-21(23)12-11-18-8-6-7-17(3)13-18/h4-13,16H,14-15H2,1-3H3,(H,22,23)/b12-11+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 323.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[[2-(propan-2-yloxymethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 46585241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).