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

C32H39N7O3 — CID 137067504

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

1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea (PubChem CID 137067504) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea
• PubChem CID: 137067504
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea
• SMILES: [H]/N=C(/C/C(=N\c1cccc(CO)c1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(C)=N/[H])c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C32H39N7O3/c1-20(33)39-18-23(12-15-29(39)35)42-27-14-13-26(24-10-5-6-11-25(24)27)37-31(41)38-30(17-28(34)32(2,3)4)36-22-9-7-8-21(16-22)19-40/h5-12,15-16,18,26-27,33-35,40H,13-14,17,19H2,1-4H3,(H2,36,37,38,41)/b33-20+,34-28-,35-29+
• InChIKey: SQFPRSAGJXUKGM-CJZDZSRVSA-N
• XLogP: 5.75
• TPSA: 159.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	5.75
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-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea?

The IUPAC name of 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea (CID 137067504) is 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea.

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

The canonical SMILES for 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea is [H]/N=C(/C/C(=N\c1cccc(CO)c1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(C)=N/[H])c2)c2ccccc21)C(C)(C)C.

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

The InChIKey is SQFPRSAGJXUKGM-CJZDZSRVSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-20(33)39-18-23(12-15-29(39)35)42-27-14-13-26(24-10-5-6-11-25(24)27)37-31(41)38-30(17-28(34)32(2,3)4)36-22-9-7-8-21(16-22)19-40/h5-12,15-16,18,26-27,33-35,40H,13-14,17,19H2,1-4H3,(H2,36,37,38,41)/b33-20+,34-28-,35-29+.

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

1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea has a molecular weight of 569.71 g/mol, XLogP of 5.75, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1-ethanimidoyl-6-imino-3-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[N-[3-(hydroxymethyl)phenyl]-C-(2-imino-3,3-dimethylbutyl)carbonimidoyl]urea is sourced from PubChem (CID 137067504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).