1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane

C23H41N3 — CID 176994919

IUPAC1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane
SMILESC=C(C)Cc1ccc(CN2CCN(CC)CCN(CC)CC2)cc1.CC
InChIInChI=1S/C21H35N3.C2H6/c1-5-22-11-12-23(6-2)14-16-24(15-13-22)18-21-9-7-20(8-10-21)17-19(3)4;1-2/h7-10H,3,5-6,11-18H2,1-2,4H3;1-2H3
InChIKeyZCPNPPCRXNVGMN-UHFFFAOYSA-N
MW359.60 g/mol
LogP4.29
Rot. Bonds6

About 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane

1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane (PubChem CID 176994919) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane.

Molecular Properties

Compound Name1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane
PubChem CID176994919
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane
SMILESC=C(C)Cc1ccc(CN2CCN(CC)CCN(CC)CC2)cc1.CC
InChIInChI=1S/C21H35N3.C2H6/c1-5-22-11-12-23(6-2)14-16-24(15-13-22)18-21-9-7-20(8-10-21)17-19(3)4;1-2/h7-10H,3,5-6,11-18H2,1-2,4H3;1-2H3
InChIKeyZCPNPPCRXNVGMN-UHFFFAOYSA-N
XLogP4.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
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1-ethyl-4-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane?
The IUPAC name of 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane (CID 176994919) is 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane.
What is the SMILES notation for 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane?
The canonical SMILES for 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane is C=C(C)Cc1ccc(CN2CCN(CC)CCN(CC)CC2)cc1.CC.
What is the InChIKey of 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane?
The InChIKey is ZCPNPPCRXNVGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3.C2H6/c1-5-22-11-12-23(6-2)14-16-24(15-13-22)18-21-9-7-20(8-10-21)17-19(3)4;1-2/h7-10H,3,5-6,11-18H2,1-2,4H3;1-2H3.
What are the key properties of 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane?
1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane has a molecular weight of 359.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-7-[[4-(2-methylprop-2-enyl)phenyl]methyl]-1,4,7-triazonane;ethane is sourced from PubChem (CID 176994919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).