1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride

C34H48Cl2N4O4 — CID 90664922

About 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride (PubChem CID 90664922) has the molecular formula C34H48Cl2N4O4 and a molecular weight of 647.69 g/mol. Its IUPAC name is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride.

Molecular Properties

• Compound Name: 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
• PubChem CID: 90664922
• Molecular Formula: C34H48Cl2N4O4
• Molecular Weight: 647.69 g/mol
• Exact Mass: 646.31
• IUPAC Name: 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
• SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCO)CC2)c1.Cl.Cl
• InChI: InChI=1S/C34H46N4O4.2ClH/c1-23(2)28-20-26(35)21-29(24(3)4)32(28)37-33(40)36-22-34(25-9-8-10-27(19-25)41-5)13-15-38(16-14-34)30-11-6-7-12-31(30)42-18-17-39;;/h6-12,19-21,23-24,39H,13-18,22,35H2,1-5H3,(H2,36,37,40);2*1H
• InChIKey: WXTXYGVGUXSCBL-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 109.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?

The IUPAC name of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride (CID 90664922) is 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride.

What is the SMILES notation for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?

The canonical SMILES for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride is COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OCCO)CC2)c1.Cl.Cl.

What is the InChIKey of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?

The InChIKey is WXTXYGVGUXSCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O4.2ClH/c1-23(2)28-20-26(35)21-29(24(3)4)32(28)37-33(40)36-22-34(25-9-8-10-27(19-25)41-5)13-15-38(16-14-34)30-11-6-7-12-31(30)42-18-17-39;;/h6-12,19-21,23-24,39H,13-18,22,35H2,1-5H3,(H2,36,37,40);2*1H.

What are the key properties of 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride?

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride has a molecular weight of 647.69 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride is sourced from PubChem (CID 90664922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).