1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea

C52H108N6O3 — CID 167069469

About 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea

1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea (PubChem CID 167069469) has the molecular formula C52H108N6O3 and a molecular weight of 865.47 g/mol. Its IUPAC name is 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea
• PubChem CID: 167069469
• Molecular Formula: C52H108N6O3
• Molecular Weight: 865.47 g/mol
• Exact Mass: 864.85
• IUPAC Name: 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea
• SMILES: CCCCCCCCC(CCCCCC)CNC(=O)NCCCCN(CCCCNC(O)NCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCC1
• InChI: InChI=1S/C52H108N6O3/c1-5-9-13-17-19-24-34-48(32-22-15-11-7-3)46-55-51(60)53-38-28-30-40-57(42-43-58(44-45-59)50-36-26-21-27-37-50)41-31-29-39-54-52(61)56-47-49(33-23-16-12-8-4)35-25-20-18-14-10-6-2/h48-51,53,55,59-60H,5-47H2,1-4H3,(H2,54,56,61)
• InChIKey: WIPSQTFGRRBHTK-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 112.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.47
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea?

The IUPAC name of 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea (CID 167069469) is 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea.

What is the SMILES notation for 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea?

The canonical SMILES for 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea is CCCCCCCCC(CCCCCC)CNC(=O)NCCCCN(CCCCNC(O)NCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCCC1.

What is the InChIKey of 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea?

The InChIKey is WIPSQTFGRRBHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H108N6O3/c1-5-9-13-17-19-24-34-48(32-22-15-11-7-3)46-55-51(60)53-38-28-30-40-57(42-43-58(44-45-59)50-36-26-21-27-37-50)41-31-29-39-54-52(61)56-47-49(33-23-16-12-8-4)35-25-20-18-14-10-6-2/h48-51,53,55,59-60H,5-47H2,1-4H3,(H2,54,56,61).

What are the key properties of 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea?

1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea has a molecular weight of 865.47 g/mol, XLogP of 11.90, 46 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-[4-[[(2-hexyldecylamino)-hydroxymethyl]amino]butyl]amino]butyl]-3-(2-hexyldecyl)urea is sourced from PubChem (CID 167069469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).