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

C21H21N3O — CID 159880450

IUPAC(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2cn(Cc3cccc(C)c3)cn2)c1
InChIInChI=1S/C21H21N3O/c1-16-5-3-7-18(11-16)9-10-21(25)23-20-14-24(15-22-20)13-19-8-4-6-17(2)12-19/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+
InChIKeyNTLMVZWLSWSGHX-MDZDMXLPSA-N
MW331.42 g/mol
LogP4.20
Rot. Bonds5

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

(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide (PubChem CID 159880450) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
PubChem CID159880450
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2cn(Cc3cccc(C)c3)cn2)c1
InChIInChI=1S/C21H21N3O/c1-16-5-3-7-18(11-16)9-10-21(25)23-20-14-24(15-22-20)13-19-8-4-6-17(2)12-19/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+
InChIKeyNTLMVZWLSWSGHX-MDZDMXLPSA-N
XLogP4.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224371
[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate
CID 155073909
5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 160726114
6-(1,2-dihydroxyethyl)-5-fluoro-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224342
N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 135209359
3-[3-(3-methylphenyl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 78996490
2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
(Z)-N-[2-[(5-acetylfuran-2-yl)methyl]triazol-4-yl]-3-(3-methylphenyl)prop-2-enamide
CID 67366187
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19338641
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate
CID 97359464

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide (CID 159880450) is (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2cn(Cc3cccc(C)c3)cn2)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide?
The InChIKey is NTLMVZWLSWSGHX-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O/c1-16-5-3-7-18(11-16)9-10-21(25)23-20-14-24(15-22-20)13-19-8-4-6-17(2)12-19/h3-12,14-15H,13H2,1-2H3,(H,23,25)/b10-9+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 159880450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).