1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea

C41H58N10O2 — CID 137100670

About 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea

1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea (PubChem CID 137100670) has the molecular formula C41H58N10O2 and a molecular weight of 722.98 g/mol. Its IUPAC name is 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
• PubChem CID: 137100670
• Molecular Formula: C41H58N10O2
• Molecular Weight: 722.98 g/mol
• Exact Mass: 722.47
• IUPAC Name: 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea
• SMILES: [H]/N=C(/C/C(=N\c1ccc(CN2CCN(C)CC2)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N(CC)CCC)c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C41H58N10O2/c1-7-21-50(8-2)39(44)51-28-31(17-20-37(51)43)53-35-19-18-34(32-11-9-10-12-33(32)35)46-40(52)47-38(26-36(42)41(3,4)5)45-30-15-13-29(14-16-30)27-49-24-22-48(6)23-25-49/h9-17,20,28,34-35,42-44H,7-8,18-19,21-27H2,1-6H3,(H2,45,46,47,52)/b42-36-,43-37+,44-39+
• InChIKey: DNZUMSXEZNEJMO-QICKXAPGSA-N
• XLogP: 6.67
• TPSA: 148.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.98
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea?

The IUPAC name of 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea (CID 137100670) is 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea.

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

The canonical SMILES for 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea is [H]/N=C(/C/C(=N\c1ccc(CN2CCN(C)CC2)cc1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N(CC)CCC)c2)c2ccccc21)C(C)(C)C.

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

The InChIKey is DNZUMSXEZNEJMO-QICKXAPGSA-N. The full InChI is InChI=1S/C41H58N10O2/c1-7-21-50(8-2)39(44)51-28-31(17-20-37(51)43)53-35-19-18-34(32-11-9-10-12-33(32)35)46-40(52)47-38(26-36(42)41(3,4)5)45-30-15-13-29(14-16-30)27-49-24-22-48(6)23-25-49/h9-17,20,28,34-35,42-44H,7-8,18-19,21-27H2,1-6H3,(H2,45,46,47,52)/b42-36-,43-37+,44-39+.

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

1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea has a molecular weight of 722.98 g/mol, XLogP of 6.67, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-(N-ethyl-N-propylcarbamimidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[C-(2-imino-3,3-dimethylbutyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbonimidoyl]urea is sourced from PubChem (CID 137100670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).