3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H19N7O3 — CID 169345281

IUPAC3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H19N7O3/c1-12-8-14(27-11-16(25)24-4-6-26-7-5-24)2-3-15(12)19-10-13(9-18)17-20-22-23-21-17/h2-3,8,10,19H,4-7,11H2,1H3,(H,20,21,22,23)
InChIKeyFBCLFZOOZDKCAQ-UHFFFAOYSA-N
MW369.39 g/mol
LogP0.72
Rot. Bonds6

About 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345281) has the molecular formula C17H19N7O3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345281
Molecular FormulaC17H19N7O3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cc(OCC(=O)N2CCOCC2)ccc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C17H19N7O3/c1-12-8-14(27-11-16(25)24-4-6-26-7-5-24)2-3-15(12)19-10-13(9-18)17-20-22-23-21-17/h2-3,8,10,19H,4-7,11H2,1H3,(H,20,21,22,23)
InChIKeyFBCLFZOOZDKCAQ-UHFFFAOYSA-N
XLogP0.72
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345281) is 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cc(OCC(=O)N2CCOCC2)ccc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FBCLFZOOZDKCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3/c1-12-8-14(27-11-16(25)24-4-6-26-7-5-24)2-3-15(12)19-10-13(9-18)17-20-22-23-21-17/h2-3,8,10,19H,4-7,11H2,1H3,(H,20,21,22,23).
What are the key properties of 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 369.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(2-morpholin-4-yl-2-oxoethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).