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

C24H31ClN4O — CID 22177831

IUPACN-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCN(c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2)C1CCC1.Cl
InChIInChI=1S/C24H30N4O.ClH/c1-5-27(17-8-6-9-17)24-20-10-7-11-21(20)25-23-22(16(3)26-28(23)24)19-13-12-18(29-4)14-15(19)2;/h12-14,17H,5-11H2,1-4H3;1H
InChIKeyXLPINWXMYPOBTA-UHFFFAOYSA-N
MW426.99 g/mol
LogP5.31
Rot. Bonds5

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

N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177831) has the molecular formula C24H31ClN4O and a molecular weight of 426.99 g/mol. Its IUPAC name is N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

Compound NameN-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
PubChem CID22177831
Molecular FormulaC24H31ClN4O
Molecular Weight426.99 g/mol
Exact Mass426.22
IUPAC NameN-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
SMILESCCN(c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2)C1CCC1.Cl
InChIInChI=1S/C24H30N4O.ClH/c1-5-27(17-8-6-9-17)24-20-10-7-11-21(20)25-23-22(16(3)26-28(23)24)19-13-12-18(29-4)14-15(19)2;/h12-14,17H,5-11H2,1-4H3;1H
InChIKeyXLPINWXMYPOBTA-UHFFFAOYSA-N
XLogP5.31
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The IUPAC name of N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177831) is N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.
What is the SMILES notation for N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The canonical SMILES for N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCN(c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2)C1CCC1.Cl.
What is the InChIKey of N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
The InChIKey is XLPINWXMYPOBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O.ClH/c1-5-27(17-8-6-9-17)24-20-10-7-11-21(20)25-23-22(16(3)26-28(23)24)19-13-12-18(29-4)14-15(19)2;/h12-14,17H,5-11H2,1-4H3;1H.
What are the key properties of N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?
N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 426.99 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-ethyl-10-(4-methoxy-2-methylphenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).