2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile

C20H28N2O — CID 170027987

IUPAC2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile
SMILESC=C(C#N)C1CCCCN1Cc1cc(C)c(C)cc1OCCC
InChIInChI=1S/C20H28N2O/c1-5-10-23-20-12-16(3)15(2)11-18(20)14-22-9-7-6-8-19(22)17(4)13-21/h11-12,19H,4-10,14H2,1-3H3
InChIKeyOODPEQUJIRSPHO-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.53
Rot. Bonds6

About 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile

2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile (PubChem CID 170027987) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile
PubChem CID170027987
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile
SMILESC=C(C#N)C1CCCCN1Cc1cc(C)c(C)cc1OCCC
InChIInChI=1S/C20H28N2O/c1-5-10-23-20-12-16(3)15(2)11-18(20)14-22-9-7-6-8-19(22)17(4)13-21/h11-12,19H,4-10,14H2,1-3H3
InChIKeyOODPEQUJIRSPHO-UHFFFAOYSA-N
XLogP4.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(2S)-1-[[5-tert-butyl-2-(4-cyanobutoxy)-4-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291513
1-[(3-methoxy-4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040395
(2S)-1-[[2-(4-cyanobutoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005548
(2S)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpiperidine
CID 30982048
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-hex-5-ynoxy-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 170291017
(2S)-1-[[2-(4-cyanobutoxy)-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434916
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
(2S)-1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonyl-2-methylpiperidine
CID 35201851

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile?
The IUPAC name of 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile (CID 170027987) is 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile is C=C(C#N)C1CCCCN1Cc1cc(C)c(C)cc1OCCC.
What is the InChIKey of 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile?
The InChIKey is OODPEQUJIRSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-5-10-23-20-12-16(3)15(2)11-18(20)14-22-9-7-6-8-19(22)17(4)13-21/h11-12,19H,4-10,14H2,1-3H3.
What are the key properties of 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile?
2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile has a molecular weight of 312.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4,5-dimethyl-2-propoxyphenyl)methyl]piperidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 170027987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).