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

C24H31N5O2 — CID 22177964

IUPACN-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(C/C=N/OC)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C24H31N5O2/c1-6-13-28(14-12-25-31-5)24-20-8-7-9-21(20)26-23-22(17(3)27-29(23)24)19-11-10-18(30-4)15-16(19)2/h10-12,15H,6-9,13-14H2,1-5H3/b25-12+
InChIKeyMGOZCGSZGFIQOX-BRJLIKDPSA-N
MW421.55 g/mol
LogP4.36
Rot. Bonds8

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

N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177964) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177964
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(C/C=N/OC)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C24H31N5O2/c1-6-13-28(14-12-25-31-5)24-20-8-7-9-21(20)26-23-22(17(3)27-29(23)24)19-11-10-18(30-4)15-16(19)2/h10-12,15H,6-9,13-14H2,1-5H3/b25-12+
InChIKeyMGOZCGSZGFIQOX-BRJLIKDPSA-N
XLogP4.36
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177964) is N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(C/C=N/OC)c1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCC2.
What is the InChIKey of N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is MGOZCGSZGFIQOX-BRJLIKDPSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-6-13-28(14-12-25-31-5)24-20-8-7-9-21(20)26-23-22(17(3)27-29(23)24)19-11-10-18(30-4)15-16(19)2/h10-12,15H,6-9,13-14H2,1-5H3/b25-12+.
What are the key properties of N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 421.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-methoxyiminoethyl]-10-(4-methoxy-2-methylphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).