4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

C26H38N2O2 — CID 3132838

IUPAC4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C26H38N2O2/c1-6-25(2)20-26(16-18-30-25,23-9-7-8-10-24(23)29-5)15-17-27-19-21-11-13-22(14-12-21)28(3)4/h7-14,27H,6,15-20H2,1-5H3
InChIKeyMYSHNZYNVKLJHA-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.16
Rot. Bonds9

About 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (PubChem CID 3132838) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
PubChem CID3132838
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1
InChIInChI=1S/C26H38N2O2/c1-6-25(2)20-26(16-18-30-25,23-9-7-8-10-24(23)29-5)15-17-27-19-21-11-13-22(14-12-21)28(3)4/h7-14,27H,6,15-20H2,1-5H3
InChIKeyMYSHNZYNVKLJHA-UHFFFAOYSA-N
XLogP5.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (CID 3132838) is 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(c2ccccc2OC)CCO1.
What is the InChIKey of 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The InChIKey is MYSHNZYNVKLJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-6-25(2)20-26(16-18-30-25,23-9-7-8-10-24(23)29-5)15-17-27-19-21-11-13-22(14-12-21)28(3)4/h7-14,27H,6,15-20H2,1-5H3.
What are the key properties of 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline has a molecular weight of 410.60 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3132838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).