N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C24H32N4O — CID 22178069

IUPACN-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)CNc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C24H32N4O/c1-6-17(7-2)14-25-23-20-9-8-10-21(20)26-24-22(16(4)27-28(23)24)19-12-11-18(29-5)13-15(19)3/h11-13,17,25H,6-10,14H2,1-5H3
InChIKeySSGLGEZDBVFELJ-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.36
Rot. Bonds7

About N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22178069) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22178069
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC NameN-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)CNc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C24H32N4O/c1-6-17(7-2)14-25-23-20-9-8-10-21(20)26-24-22(16(4)27-28(23)24)19-12-11-18(29-5)13-15(19)3/h11-13,17,25H,6-10,14H2,1-5H3
InChIKeySSGLGEZDBVFELJ-UHFFFAOYSA-N
XLogP5.36
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22178069) is N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)CNc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2.
What is the InChIKey of N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is SSGLGEZDBVFELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-6-17(7-2)14-25-23-20-9-8-10-21(20)26-24-22(16(4)27-28(23)24)19-12-11-18(29-5)13-15(19)3/h11-13,17,25H,6-10,14H2,1-5H3.
What are the key properties of N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 392.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22178069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).