3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H21N7O — CID 169345691

IUPAC3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCC(COc2ccccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C17H21N7O/c1-24-8-6-13(7-9-24)12-25-16-5-3-2-4-15(16)19-11-14(10-18)17-20-22-23-21-17/h2-5,11,13,19H,6-9,12H2,1H3,(H,20,21,22,23)
InChIKeySJZUTIPENIPLGP-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.90
Rot. Bonds6

About 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345691) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345691
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCN1CCC(COc2ccccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C17H21N7O/c1-24-8-6-13(7-9-24)12-25-16-5-3-2-4-15(16)19-11-14(10-18)17-20-22-23-21-17/h2-5,11,13,19H,6-9,12H2,1H3,(H,20,21,22,23)
InChIKeySJZUTIPENIPLGP-UHFFFAOYSA-N
XLogP1.90
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345691) is 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CN1CCC(COc2ccccc2NC=C(C#N)c2nn[nH]n2)CC1.
What is the InChIKey of 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is SJZUTIPENIPLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-24-8-6-13(7-9-24)12-25-16-5-3-2-4-15(16)19-11-14(10-18)17-20-22-23-21-17/h2-5,11,13,19H,6-9,12H2,1H3,(H,20,21,22,23).
What are the key properties of 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 339.40 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).