N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide

C34H46N6O — CID 123277506

About N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide

N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide (PubChem CID 123277506) has the molecular formula C34H46N6O and a molecular weight of 554.78 g/mol. Its IUPAC name is N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide.

Molecular Properties

• Compound Name: N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide
• PubChem CID: 123277506
• Molecular Formula: C34H46N6O
• Molecular Weight: 554.78 g/mol
• Exact Mass: 554.37
• IUPAC Name: N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide
• SMILES: C=CC(C=C)=C(/N=C(\Nc1cc(N)c(N(C)CCN(C)C)cc1OC)C(C)CC)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C34H46N6O/c1-9-23(4)34(36-29-20-28(35)30(21-31(29)41-8)39(7)19-18-38(5)6)37-32(24(10-2)11-3)27-22-40-17-13-15-25-14-12-16-26(27)33(25)40/h10-12,14,16,20-23H,2-3,9,13,15,17-19,35H2,1,4-8H3,(H,36,37)
• InChIKey: JTHUVLSOYKPPIS-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 71.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.78
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide?

The IUPAC name of N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide (CID 123277506) is N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide.

What is the SMILES notation for N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide?

The canonical SMILES for N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide is C=CC(C=C)=C(/N=C(\Nc1cc(N)c(N(C)CCN(C)C)cc1OC)C(C)CC)c1cn2c3c(cccc13)CCC2.

What is the InChIKey of N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide?

The InChIKey is JTHUVLSOYKPPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N6O/c1-9-23(4)34(36-29-20-28(35)30(21-31(29)41-8)39(7)19-18-38(5)6)37-32(24(10-2)11-3)27-22-40-17-13-15-25-14-12-16-26(27)33(25)40/h10-12,14,16,20-23H,2-3,9,13,15,17-19,35H2,1,4-8H3,(H,36,37).

What are the key properties of N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide?

N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide has a molecular weight of 554.78 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]-N'-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-ethenylbuta-1,3-dienyl]-2-methylbutanimidamide is sourced from PubChem (CID 123277506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).