1-[4-[[1-[4-(2-hydroxypropan-2-yl)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

C39H52N8O3 — CID 137159954

About 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 137159954) has the molecular formula C39H52N8O3 and a molecular weight of 680.90 g/mol. Its IUPAC name is 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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: 137159954
• Molecular Formula: C39H52N8O3
• Molecular Weight: 680.90 g/mol
• Exact Mass: 680.42
• IUPAC Name: 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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(C(C)(C)O)CC3)c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C39H52N8O3/c1-25-11-13-27(14-12-25)43-35(23-33(40)38(2,3)4)45-37(48)44-31-16-17-32(30-10-8-7-9-29(30)31)50-28-15-18-34(41)47(24-28)36(42)46-21-19-26(20-22-46)39(5,6)49/h7-15,18,24,26,31-32,40-42,49H,16-17,19-23H2,1-6H3,(H2,43,44,45,48)/b40-33-,41-34+,42-36+
• InChIKey: APKOJMRMEWKXAW-FLGICWBKSA-N
• XLogP: 6.98
• TPSA: 162.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.90
LogP ≤ 5	6.98
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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 137159954) is 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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(C(C)(C)O)CC3)c2)c2ccccc21)C(C)(C)C.

What is the InChIKey of 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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 APKOJMRMEWKXAW-FLGICWBKSA-N. The full InChI is InChI=1S/C39H52N8O3/c1-25-11-13-27(14-12-25)43-35(23-33(40)38(2,3)4)45-37(48)44-31-16-17-32(30-10-8-7-9-29(30)31)50-28-15-18-34(41)47(24-28)36(42)46-21-19-26(20-22-46)39(5,6)49/h7-15,18,24,26,31-32,40-42,49H,16-17,19-23H2,1-6H3,(H2,43,44,45,48)/b40-33-,41-34+,42-36+.

What are the key properties of 1-[4-[[1-[4-(2-hydroxypropan-2-yl)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-(2-hydroxypropan-2-yl)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 680.90 g/mol, XLogP of 6.98, 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-(2-hydroxypropan-2-yl)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 137159954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).