1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C42H57N9O4 — CID 137163195

About 1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 137163195) has the molecular formula C42H57N9O4 and a molecular weight of 751.98 g/mol. Its IUPAC name is 1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-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-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• PubChem CID: 137163195
• Molecular Formula: C42H57N9O4
• Molecular Weight: 751.98 g/mol
• Exact Mass: 751.45
• IUPAC Name: 1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
• SMILES: [H]/N=C(/C/C(=N\c1cccc(OCCN2CCOCC2)c1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCCCC3C)c2)c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C42H57N9O4/c1-29-10-7-8-19-50(29)40(45)51-28-32(15-18-38(51)44)55-36-17-16-35(33-13-5-6-14-34(33)36)47-41(52)48-39(27-37(43)42(2,3)4)46-30-11-9-12-31(26-30)54-25-22-49-20-23-53-24-21-49/h5-6,9,11-15,18,26,28-29,35-36,43-45H,7-8,10,16-17,19-25,27H2,1-4H3,(H2,46,47,48,52)/b43-37-,44-38+,45-40+
• InChIKey: IHJLRZCTQVPBQL-QQLAZXAPSA-N
• XLogP: 6.78
• TPSA: 164.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.98
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-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-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 137163195) is 1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-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-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-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-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is [H]/N=C(/C/C(=N\c1cccc(OCCN2CCOCC2)c1)NC(=O)NC1CCC(Oc2cc/c(=N\[H])n(/C(=N/[H])N3CCCCC3C)c2)c2ccccc21)C(C)(C)C.

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

The InChIKey is IHJLRZCTQVPBQL-QQLAZXAPSA-N. The full InChI is InChI=1S/C42H57N9O4/c1-29-10-7-8-19-50(29)40(45)51-28-32(15-18-38(51)44)55-36-17-16-35(33-13-5-6-14-34(33)36)47-41(52)48-39(27-37(43)42(2,3)4)46-30-11-9-12-31(26-30)54-25-22-49-20-23-53-24-21-49/h5-6,9,11-15,18,26,28-29,35-36,43-45H,7-8,10,16-17,19-25,27H2,1-4H3,(H2,46,47,48,52)/b43-37-,44-38+,45-40+.

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

1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 751.98 g/mol, XLogP of 6.78, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-(2-imino-3,3-dimethylbutyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]carbonimidoyl]-3-[4-[[6-imino-1-(2-methylpiperidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 137163195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).