2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile

C26H36N2O4 — CID 54176034

IUPAC2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile
SMILESCOc1ccccc1OCCN(C)CCCC(Oc1ccc(CC#N)cc1OC)C(C)C
InChIInChI=1S/C26H36N2O4/c1-20(2)22(32-25-13-12-21(14-15-27)19-26(25)30-5)11-8-16-28(3)17-18-31-24-10-7-6-9-23(24)29-4/h6-7,9-10,12-13,19-20,22H,8,11,14,16-18H2,1-5H3
InChIKeyOYKVQRXYQPXPJW-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.96
Rot. Bonds14

About 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile

2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile (PubChem CID 54176034) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile
PubChem CID54176034
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile
SMILESCOc1ccccc1OCCN(C)CCCC(Oc1ccc(CC#N)cc1OC)C(C)C
InChIInChI=1S/C26H36N2O4/c1-20(2)22(32-25-13-12-21(14-15-27)19-26(25)30-5)11-8-16-28(3)17-18-31-24-10-7-6-9-23(24)29-4/h6-7,9-10,12-13,19-20,22H,8,11,14,16-18H2,1-5H3
InChIKeyOYKVQRXYQPXPJW-UHFFFAOYSA-N
XLogP4.96
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile?
The IUPAC name of 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile (CID 54176034) is 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile?
The canonical SMILES for 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile is COc1ccccc1OCCN(C)CCCC(Oc1ccc(CC#N)cc1OC)C(C)C.
What is the InChIKey of 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile?
The InChIKey is OYKVQRXYQPXPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-20(2)22(32-25-13-12-21(14-15-27)19-26(25)30-5)11-8-16-28(3)17-18-31-24-10-7-6-9-23(24)29-4/h6-7,9-10,12-13,19-20,22H,8,11,14,16-18H2,1-5H3.
What are the key properties of 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile?
2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile has a molecular weight of 440.58 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[6-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylhexan-3-yl]oxyphenyl]acetonitrile is sourced from PubChem (CID 54176034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).