3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene

C18H31N — CID 174007506

IUPAC3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene
SMILESCCC1=C(C2CC2C)CCCCCCC(C)C/N=C/1
InChIInChI=1S/C18H31N/c1-4-16-13-19-12-14(2)9-7-5-6-8-10-17(16)18-11-15(18)3/h13-15,18H,4-12H2,1-3H3/b17-16?,19-13+
InChIKeySECVIMXYTLFOAR-LIAOCOORSA-N
MW261.45 g/mol
LogP5.41
Rot. Bonds2

About 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene

3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene (PubChem CID 174007506) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene.

Molecular Properties

Compound Name3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene
PubChem CID174007506
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene
SMILESCCC1=C(C2CC2C)CCCCCCC(C)C/N=C/1
InChIInChI=1S/C18H31N/c1-4-16-13-19-12-14(2)9-7-5-6-8-10-17(16)18-11-15(18)3/h13-15,18H,4-12H2,1-3H3/b17-16?,19-13+
InChIKeySECVIMXYTLFOAR-LIAOCOORSA-N
XLogP5.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene?
The IUPAC name of 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene (CID 174007506) is 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene.
What is the SMILES notation for 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene?
The canonical SMILES for 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene is CCC1=C(C2CC2C)CCCCCCC(C)C/N=C/1.
What is the InChIKey of 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene?
The InChIKey is SECVIMXYTLFOAR-LIAOCOORSA-N. The full InChI is InChI=1S/C18H31N/c1-4-16-13-19-12-14(2)9-7-5-6-8-10-17(16)18-11-15(18)3/h13-15,18H,4-12H2,1-3H3/b17-16?,19-13+.
What are the key properties of 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene?
3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene has a molecular weight of 261.45 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-11-methyl-4-(2-methylcyclopropyl)-1-azacyclododeca-1,3-diene is sourced from PubChem (CID 174007506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).