1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea

C33H52N6O4 — CID 145460073

About 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea

1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea (PubChem CID 145460073) has the molecular formula C33H52N6O4 and a molecular weight of 596.82 g/mol. Its IUPAC name is 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea
• PubChem CID: 145460073
• Molecular Formula: C33H52N6O4
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.41
• IUPAC Name: 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea
• SMILES: CCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CNC(=O)NC3CCN(C(=O)CCOCC)CC3)cc2)C1=O
• InChI: InChI=1S/C33H52N6O4/c1-3-5-18-33(22-25-9-7-6-8-10-25)30(41)39(31(34)37-33)24-27-13-11-26(12-14-27)23-35-32(42)36-28-15-19-38(20-16-28)29(40)17-21-43-4-2/h11-14,25,28H,3-10,15-24H2,1-2H3,(H2,34,37)(H2,35,36,42)
• InChIKey: BGBLJCCBSKVOGS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 129.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea?

The IUPAC name of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea (CID 145460073) is 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea.

What is the SMILES notation for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea?

The canonical SMILES for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea is CCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CNC(=O)NC3CCN(C(=O)CCOCC)CC3)cc2)C1=O.

What is the InChIKey of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea?

The InChIKey is BGBLJCCBSKVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O4/c1-3-5-18-33(22-25-9-7-6-8-10-25)30(41)39(31(34)37-33)24-27-13-11-26(12-14-27)23-35-32(42)36-28-15-19-38(20-16-28)29(40)17-21-43-4-2/h11-14,25,28H,3-10,15-24H2,1-2H3,(H2,34,37)(H2,35,36,42).

What are the key properties of 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea?

1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea has a molecular weight of 596.82 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[2-amino-4-butyl-4-(cyclohexylmethyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-[1-(3-ethoxypropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 145460073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).