(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide

C24H27N3O2 — CID 71216485

IUPAC(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C)C(=O)NCCCc2ccccc2C)ccc1-n1ccnc1
InChIInChI=1S/C24H27N3O2/c1-18-7-4-5-8-21(18)9-6-12-26-24(28)19(2)15-20-10-11-22(23(16-20)29-3)27-14-13-25-17-27/h4-5,7-8,10-11,13-17H,6,9,12H2,1-3H3,(H,26,28)/b19-15+
InChIKeyNKIYQRYSFVEDLI-XDJHFCHBSA-N
MW389.50 g/mol
LogP4.34
Rot. Bonds8

About (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide

(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide (PubChem CID 71216485) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide
PubChem CID71216485
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide
SMILESCOc1cc(/C=C(\C)C(=O)NCCCc2ccccc2C)ccc1-n1ccnc1
InChIInChI=1S/C24H27N3O2/c1-18-7-4-5-8-21(18)9-6-12-26-24(28)19(2)15-20-10-11-22(23(16-20)29-3)27-14-13-25-17-27/h4-5,7-8,10-11,13-17H,6,9,12H2,1-3H3,(H,26,28)/b19-15+
InChIKeyNKIYQRYSFVEDLI-XDJHFCHBSA-N
XLogP4.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 159205677
dipotassium;4-imidazol-1-yl-3-methoxybenzaldehyde;carbonate
CID 159846685
1-benzyl-3-(4-imidazol-1-yl-3-methoxyphenyl)urea
CID 24855667
2-(2,6-dimethoxyphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 136514293
tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 59170792
N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3741492
2-(2,5-dimethylphenyl)-N-[(2-imidazol-1-ylphenyl)methyl]acetamide
CID 46771389
1-[(2-imidazol-1-ylphenyl)methyl]-3-(5-methoxy-2-methylphenyl)urea
CID 71970578
(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide
CID 59170805
4-chloro-N-[1-(3,4-dimethoxyphenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5102798
N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170
1-(4-fluoro-2-methoxyphenyl)-3-[(2-imidazol-1-ylphenyl)methyl]urea
CID 136578950

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide (CID 71216485) is (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide is COc1cc(/C=C(\C)C(=O)NCCCc2ccccc2C)ccc1-n1ccnc1.
What is the InChIKey of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide?
The InChIKey is NKIYQRYSFVEDLI-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-18-7-4-5-8-21(18)9-6-12-26-24(28)19(2)15-20-10-11-22(23(16-20)29-3)27-14-13-25-17-27/h4-5,7-8,10-11,13-17H,6,9,12H2,1-3H3,(H,26,28)/b19-15+.
What are the key properties of (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide?
(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide has a molecular weight of 389.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-2-methyl-N-[3-(2-methylphenyl)propyl]prop-2-enamide is sourced from PubChem (CID 71216485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).