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

C37H48N8O3 — CID 137099856

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

1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea (PubChem CID 137099856) has the molecular formula C37H48N8O3 and a molecular weight of 652.84 g/mol. Its IUPAC name is 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea
• PubChem CID: 137099856
• Molecular Formula: C37H48N8O3
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.38
• IUPAC Name: 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea
• SMILES: [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCC(CO)CC3)c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C37H48N8O3/c1-24-9-11-26(12-10-24)41-34(21-32(38)37(2,3)4)43-36(47)42-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33(39)45(22-27)35(40)44-19-17-25(23-46)18-20-44/h5-13,16,22,25,30-31,38-40,46H,14-15,17-21,23H2,1-4H3,(H2,41,42,43,47)/b38-32-,39-33+,40-35+
• InChIKey: NOWIWZTYTBUGPM-SZMXMNFOSA-N
• XLogP: 6.20
• TPSA: 162.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	6
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-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea?

The IUPAC name of 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea (CID 137099856) is 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea.

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

The canonical SMILES for 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea is [H]/N=C(/C/C(=N\c1ccc(C)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCC(CO)CC3)c2)c2ccccc21)C(C)(C)C.

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

The InChIKey is NOWIWZTYTBUGPM-SZMXMNFOSA-N. The full InChI is InChI=1S/C37H48N8O3/c1-24-9-11-26(12-10-24)41-34(21-32(38)37(2,3)4)43-36(47)42-30-14-15-31(29-8-6-5-7-28(29)30)48-27-13-16-33(39)45(22-27)35(40)44-19-17-25(23-46)18-20-44/h5-13,16,22,25,30-31,38-40,46H,14-15,17-21,23H2,1-4H3,(H2,41,42,43,47)/b38-32-,39-33+,40-35+.

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

1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea has a molecular weight of 652.84 g/mol, XLogP of 6.20, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[4-(hydroxymethyl)piperidine-1-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]urea is sourced from PubChem (CID 137099856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).