5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine

C18H31N3O — CID 129227015

IUPAC5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine
SMILESC=C(CC)CN(CC(=C)OC)C1CC(NC)=C(N)C=C1CC
InChIInChI=1S/C18H31N3O/c1-7-13(3)11-21(12-14(4)22-6)18-10-17(20-5)16(19)9-15(18)8-2/h9,18,20H,3-4,7-8,10-12,19H2,1-2,5-6H3
InChIKeyHUMXZPNBASEYST-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.91
Rot. Bonds9

About 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine

5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine (PubChem CID 129227015) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine.

Molecular Properties

Compound Name5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine
PubChem CID129227015
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine
SMILESC=C(CC)CN(CC(=C)OC)C1CC(NC)=C(N)C=C1CC
InChIInChI=1S/C18H31N3O/c1-7-13(3)11-21(12-14(4)22-6)18-10-17(20-5)16(19)9-15(18)8-2/h9,18,20H,3-4,7-8,10-12,19H2,1-2,5-6H3
InChIKeyHUMXZPNBASEYST-UHFFFAOYSA-N
XLogP2.91
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine?
The IUPAC name of 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine (CID 129227015) is 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine.
What is the SMILES notation for 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine?
The canonical SMILES for 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine is C=C(CC)CN(CC(=C)OC)C1CC(NC)=C(N)C=C1CC.
What is the InChIKey of 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine?
The InChIKey is HUMXZPNBASEYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-7-13(3)11-21(12-14(4)22-6)18-10-17(20-5)16(19)9-15(18)8-2/h9,18,20H,3-4,7-8,10-12,19H2,1-2,5-6H3.
What are the key properties of 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine?
5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine has a molecular weight of 305.47 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-(2-methoxyprop-2-enyl)-2-N-methyl-4-N-(2-methylidenebutyl)cyclohexa-1,5-diene-1,2,4-triamine is sourced from PubChem (CID 129227015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).