[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium

C22H30N3O+ — CID 7775050

IUPAC[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCCN(CCC#N)c1ccc(C[NH2+]CCc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C22H29N3O/c1-4-25(15-5-13-23)21-9-8-20(18(2)16-21)17-24-14-12-19-6-10-22(26-3)11-7-19/h6-11,16,24H,4-5,12,14-15,17H2,1-3H3/p+1
InChIKeyMVASHOSJSRSUFW-UHFFFAOYSA-O
MW352.50 g/mol
LogP3.05
Rot. Bonds10

About [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium

[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium (PubChem CID 7775050) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium
PubChem CID7775050
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC Name[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium
SMILESCCN(CCC#N)c1ccc(C[NH2+]CCc2ccc(OC)cc2)c(C)c1
InChIInChI=1S/C22H29N3O/c1-4-25(15-5-13-23)21-9-8-20(18(2)16-21)17-24-14-12-19-6-10-22(26-3)11-7-19/h6-11,16,24H,4-5,12,14-15,17H2,1-3H3/p+1
InChIKeyMVASHOSJSRSUFW-UHFFFAOYSA-O
XLogP3.05
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The IUPAC name of [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium (CID 7775050) is [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium is CCN(CCC#N)c1ccc(C[NH2+]CCc2ccc(OC)cc2)c(C)c1.
What is the InChIKey of [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium?
The InChIKey is MVASHOSJSRSUFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O/c1-4-25(15-5-13-23)21-9-8-20(18(2)16-21)17-24-14-12-19-6-10-22(26-3)11-7-19/h6-11,16,24H,4-5,12,14-15,17H2,1-3H3/p+1.
What are the key properties of [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium?
[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium has a molecular weight of 352.50 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]methyl-[2-(4-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7775050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).