1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol

C40H64Cl2N4O2 — CID 142021428

About 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol

1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol (PubChem CID 142021428) has the molecular formula C40H64Cl2N4O2 and a molecular weight of 703.88 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol.

Molecular Properties

• Compound Name: 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol
• PubChem CID: 142021428
• Molecular Formula: C40H64Cl2N4O2
• Molecular Weight: 703.88 g/mol
• Exact Mass: 702.44
• IUPAC Name: 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol
• SMILES: C#CO.CC.CC.CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C)CC1.c1ccc(C2CCN(CC3CCCCC3)C2)cc1
• InChI: InChI=1S/C17H25Cl2N3O.C17H25N.C2H2O.2C2H6/c1-3-8-22(14-6-9-21(2)10-7-14)17(23)20-12-13-4-5-15(18)16(19)11-13;1-3-7-15(8-4-1)13-18-12-11-17(14-18)16-9-5-2-6-10-16;1-2-3;2*1-2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,20,23);2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2;1,3H;2*1-2H3
• InChIKey: JWPHBBDFOZSYMQ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol?

The IUPAC name of 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol (CID 142021428) is 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol.

What is the SMILES notation for 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol?

The canonical SMILES for 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol is C#CO.CC.CC.CCCN(C(=O)NCc1ccc(Cl)c(Cl)c1)C1CCN(C)CC1.c1ccc(C2CCN(CC3CCCCC3)C2)cc1.

What is the InChIKey of 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol?

The InChIKey is JWPHBBDFOZSYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O.C17H25N.C2H2O.2C2H6/c1-3-8-22(14-6-9-21(2)10-7-14)17(23)20-12-13-4-5-15(18)16(19)11-13;1-3-7-15(8-4-1)13-18-12-11-17(14-18)16-9-5-2-6-10-16;1-2-3;2*1-2/h4-5,11,14H,3,6-10,12H2,1-2H3,(H,20,23);2,5-6,9-10,15,17H,1,3-4,7-8,11-14H2;1,3H;2*1-2H3.

What are the key properties of 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol?

1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol has a molecular weight of 703.88 g/mol, XLogP of 10.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexylmethyl)-3-phenylpyrrolidine;3-[(3,4-dichlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-1-propylurea;ethane;ethynol is sourced from PubChem (CID 142021428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).