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

C33H44N4O3 — CID 44590614

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

1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea (PubChem CID 44590614) has the molecular formula C33H44N4O3 and a molecular weight of 544.74 g/mol. Its IUPAC name is 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea
• PubChem CID: 44590614
• Molecular Formula: C33H44N4O3
• Molecular Weight: 544.74 g/mol
• Exact Mass: 544.34
• IUPAC Name: 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea
• SMILES: COc1cccc(C2(CNC(=O)Nc3c(C(C)C)ccc(N)c3C(C)C)CCN(c3ccccc3OC)CC2)c1
• InChI: InChI=1S/C33H44N4O3/c1-22(2)26-14-15-27(34)30(23(3)4)31(26)36-32(38)35-21-33(24-10-9-11-25(20-24)39-5)16-18-37(19-17-33)28-12-7-8-13-29(28)40-6/h7-15,20,22-23H,16-19,21,34H2,1-6H3,(H2,35,36,38)
• InChIKey: VIPOOXMKVTVQBU-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 88.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.74
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea (CID 44590614) is 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea.

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

The canonical SMILES for 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea is COc1cccc(C2(CNC(=O)Nc3c(C(C)C)ccc(N)c3C(C)C)CCN(c3ccccc3OC)CC2)c1.

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

The InChIKey is VIPOOXMKVTVQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O3/c1-22(2)26-14-15-27(34)30(23(3)4)31(26)36-32(38)35-21-33(24-10-9-11-25(20-24)39-5)16-18-37(19-17-33)28-12-7-8-13-29(28)40-6/h7-15,20,22-23H,16-19,21,34H2,1-6H3,(H2,35,36,38).

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

1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea has a molecular weight of 544.74 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 44590614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).