1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C36H47N9O2 — CID 137061606

About 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137061606) has the molecular formula C36H47N9O2 and a molecular weight of 637.83 g/mol. Its IUPAC name is 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 137061606
• Molecular Formula: C36H47N9O2
• Molecular Weight: 637.83 g/mol
• Exact Mass: 637.39
• IUPAC Name: 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCN(C)CC3)c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C36H47N9O2/c1-24-10-12-25(13-11-24)40-33(22-31(37)36(2,3)4)42-35(46)41-29-15-16-30(28-9-7-6-8-27(28)29)47-26-14-17-32(38)45(23-26)34(39)44-20-18-43(5)19-21-44/h6-14,17,23,29-30,37-39H,15-16,18-22H2,1-5H3,(H2,40,41,42,46)/b37-31-,38-32+,39-34+
• InChIKey: NJXGOSWDNWYUQI-IGKXEEJMSA-N
• XLogP: 5.75
• TPSA: 145.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The IUPAC name of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137061606) is 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

What is the SMILES notation for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The canonical SMILES for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCN(C)CC3)c2)c2ccccc21)C(C)(C)C.

What is the InChIKey of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

The InChIKey is NJXGOSWDNWYUQI-IGKXEEJMSA-N. The full InChI is InChI=1S/C36H47N9O2/c1-24-10-12-25(13-11-24)40-33(22-31(37)36(2,3)4)42-35(46)41-29-15-16-30(28-9-7-6-8-27(28)29)47-26-14-17-32(38)45(23-26)34(39)44-20-18-43(5)19-21-44/h6-14,17,23,29-30,37-39H,15-16,18-22H2,1-5H3,(H2,40,41,42,46)/b37-31-,38-32+,39-34+.

What are the key properties of 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea?

1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 637.83 g/mol, XLogP of 5.75, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]-3-[4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137061606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).