(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide

C18H17N5O — CID 167933207

IUPAC(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1
InChIInChI=1S/C18H17N5O/c1-13-3-4-15(14(2)11-13)5-10-18(24)20-16-6-8-17(9-7-16)23-12-19-21-22-23/h3-12H,1-2H3,(H,20,24)/b10-5+
InChIKeyXDZYDPQYSVUNOT-BJMVGYQFSA-N
MW319.37 g/mol
LogP2.93
Rot. Bonds4

About (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 167933207) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID167933207
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1
InChIInChI=1S/C18H17N5O/c1-13-3-4-15(14(2)11-13)5-10-18(24)20-16-6-8-17(9-7-16)23-12-19-21-22-23/h3-12H,1-2H3,(H,20,24)/b10-5+
InChIKeyXDZYDPQYSVUNOT-BJMVGYQFSA-N
XLogP2.93
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.93
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-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
2,4-dimethyl-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729305
tetrakis((E)-3-(2,4-dichlorophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide);N,N-dimethylformamide
CID 175653164
(E)-3-(4-propan-2-ylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 26728883
2,6-dimethyl-N-[4-(tetrazol-1-yl)phenyl]quinoline-4-carboxamide
CID 18079833
N-[3-methyl-4-(tetrazol-1-yl)phenyl]but-2-enamide
CID 112725296
(E)-3-(3-nitrophenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 7930086
3-(4-acetamidophenyl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 55992377
(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60940580
ethane;(E)-N-methyl-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 144816928
3-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4615195
(E)-3-(2,4-dimethylphenyl)-N-thiophen-3-ylprop-2-enamide
CID 86973808

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 167933207) is (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccc(-n3cnnn3)cc2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is XDZYDPQYSVUNOT-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H17N5O/c1-13-3-4-15(14(2)11-13)5-10-18(24)20-16-6-8-17(9-7-16)23-12-19-21-22-23/h3-12H,1-2H3,(H,20,24)/b10-5+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 319.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 167933207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).