(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

C22H23N3O3 — CID 37426781

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)c(OC)c1
InChIInChI=1S/C22H23N3O3/c1-27-20-9-7-19(21(13-20)28-2)8-10-22(26)24-14-17-3-5-18(6-4-17)15-25-12-11-23-16-25/h3-13,16H,14-15H2,1-2H3,(H,24,26)/b10-8+
InChIKeyGEMMVIMKHRNPTN-CSKARUKUSA-N
MW377.44 g/mol
LogP3.28
Rot. Bonds8

About (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 37426781) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID37426781
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)c(OC)c1
InChIInChI=1S/C22H23N3O3/c1-27-20-9-7-19(21(13-20)28-2)8-10-22(26)24-14-17-3-5-18(6-4-17)15-25-12-11-23-16-25/h3-13,16H,14-15H2,1-2H3,(H,24,26)/b10-8+
InChIKeyGEMMVIMKHRNPTN-CSKARUKUSA-N
XLogP3.28
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dimethoxyphenyl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 60585064
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-naphthalen-1-ylprop-2-enamide
CID 34906993
(E)-N-[(3-bromophenyl)methyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55596614
(E)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 37423715
(E)-N-[(4-imidazol-1-ylphenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92675033
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
(E)-3-(4-imidazol-1-ylphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]prop-2-enamide
CID 41200443
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 60584791
(E)-3-(2,5-dimethoxyphenyl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 25337635

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 37426781) is (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc(Cn3ccnc3)cc2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is GEMMVIMKHRNPTN-CSKARUKUSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-20-9-7-19(21(13-20)28-2)8-10-22(26)24-14-17-3-5-18(6-4-17)15-25-12-11-23-16-25/h3-13,16H,14-15H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 37426781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).