(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide

C16H21N5O — CID 937913

IUPAC(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)/C=C/c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H21N5O/c1-4-11-21-19-16(18-20-21)17-15(22)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,19,22)/b10-7+
InChIKeyQCJUEJMVGGBOMK-JXMROGBWSA-N
MW299.38 g/mol
LogP2.86
Rot. Bonds6

About (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide

(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (PubChem CID 937913) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
PubChem CID937913
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide
SMILESCCCn1nnc(NC(=O)/C=C/c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H21N5O/c1-4-11-21-19-16(18-20-21)17-15(22)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,19,22)/b10-7+
InChIKeyQCJUEJMVGGBOMK-JXMROGBWSA-N
XLogP2.86
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide (CID 937913) is (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is CCCn1nnc(NC(=O)/C=C/c2ccc(C(C)C)cc2)n1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
The InChIKey is QCJUEJMVGGBOMK-JXMROGBWSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-11-21-19-16(18-20-21)17-15(22)10-7-13-5-8-14(9-6-13)12(2)3/h5-10,12H,4,11H2,1-3H3,(H,17,19,22)/b10-7+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide?
(E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide has a molecular weight of 299.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)-N-(2-propyltetrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 937913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).