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

C17H14ClN5O — CID 16652528

IUPAC(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2cnnn2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C17H14ClN5O/c18-16-4-2-1-3-14(16)11-19-17(24)10-7-13-5-8-15(9-6-13)23-12-20-21-22-23/h1-10,12H,11H2,(H,19,24)/b10-7+
InChIKeyHXUPHIFHJNQFAA-JXMROGBWSA-N
MW339.79 g/mol
LogP2.65
Rot. Bonds5

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

(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 16652528) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
PubChem CID16652528
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-n2cnnn2)cc1)NCc1ccccc1Cl
InChIInChI=1S/C17H14ClN5O/c18-16-4-2-1-3-14(16)11-19-17(24)10-7-13-5-8-15(9-6-13)23-12-20-21-22-23/h1-10,12H,11H2,(H,19,24)/b10-7+
InChIKeyHXUPHIFHJNQFAA-JXMROGBWSA-N
XLogP2.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.65
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)-N-(furan-2-ylmethyl)-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 16652530
2-(2-chlorophenyl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 8006243
4-[(E)-3-[(2-chlorophenyl)methylamino]-3-oxoprop-1-enyl]-N-cyclopropylbenzamide
CID 35504342
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 39896084
(E)-3-(4-methylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 17011477
(E)-3-(4-propan-2-ylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 26728883
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781
(E)-N-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 9079335
(E)-3-(4-chloro-3-nitrophenyl)-N-[(2-chlorophenyl)methyl]prop-2-enamide
CID 24639576
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
2-chloro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-(tetrazol-1-yl)benzamide
CID 111102341

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 16652528) is (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(-n2cnnn2)cc1)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is HXUPHIFHJNQFAA-JXMROGBWSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-16-4-2-1-3-14(16)11-19-17(24)10-7-13-5-8-15(9-6-13)23-12-20-21-22-23/h1-10,12H,11H2,(H,19,24)/b10-7+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 339.79 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-3-[4-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 16652528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).