(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride

C53H102Cl2N4O10P10 — CID 160601660

About (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride

(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride (PubChem CID 160601660) has the molecular formula C53H102Cl2N4O10P10 and a molecular weight of 1336.06 g/mol. Its IUPAC name is (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride.

Molecular Properties

• Compound Name: (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride
• PubChem CID: 160601660
• Molecular Formula: C53H102Cl2N4O10P10
• Molecular Weight: 1336.06 g/mol
• Exact Mass: 1334.43
• IUPAC Name: (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride
• SMILES: CCC.CCCC(=O)NCCOc1ccc(CCO[C@H]2CCCCC2N2CC[C@@H](OC(=O)CCC)C2)cc1OC.COc1cc(CCOC2CCCCC2N2CC[C@@H](O)C2)ccc1OCCN.Cl.Cl.PP(P)P(P(P)P)P(P)P
• InChI: InChI=1S/C29H46N2O6.C21H34N2O4.C3H8.2ClH.H12P10/c1-4-8-28(32)30-16-19-36-26-13-12-22(20-27(26)34-3)15-18-35-25-11-7-6-10-24(25)31-17-14-23(21-31)37-29(33)9-5-2;1-25-21-14-16(6-7-20(21)27-13-10-22)9-12-26-19-5-3-2-4-18(19)23-11-8-17(24)15-23;1-3-2;;;1-7(2)10(8(3)4)9(5)6/h12-13,20,23-25H,4-11,14-19,21H2,1-3H3,(H,30,32);6-7,14,17-19,24H,2-5,8-13,15,22H2,1H3;3H2,1-2H3;2*1H;1-6H2/t23-,24?,25+;17-,18?,19?;;;;/m11..../s1
• InChIKey: ZBXOAVYCZYFUGH-PYMKTCHESA-N
• XLogP: 13.91
• TPSA: 163.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.06
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride?

The IUPAC name of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride (CID 160601660) is (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride.

What is the SMILES notation for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride?

The canonical SMILES for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride is CCC.CCCC(=O)NCCOc1ccc(CCO[C@H]2CCCCC2N2CC[C@@H](OC(=O)CCC)C2)cc1OC.COc1cc(CCOC2CCCCC2N2CC[C@@H](O)C2)ccc1OCCN.Cl.Cl.PP(P)P(P(P)P)P(P)P.

What is the InChIKey of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride?

The InChIKey is ZBXOAVYCZYFUGH-PYMKTCHESA-N. The full InChI is InChI=1S/C29H46N2O6.C21H34N2O4.C3H8.2ClH.H12P10/c1-4-8-28(32)30-16-19-36-26-13-12-22(20-27(26)34-3)15-18-35-25-11-7-6-10-24(25)31-17-14-23(21-31)37-29(33)9-5-2;1-25-21-14-16(6-7-20(21)27-13-10-22)9-12-26-19-5-3-2-4-18(19)23-11-8-17(24)15-23;1-3-2;;;1-7(2)10(8(3)4)9(5)6/h12-13,20,23-25H,4-11,14-19,21H2,1-3H3,(H,30,32);6-7,14,17-19,24H,2-5,8-13,15,22H2,1H3;3H2,1-2H3;2*1H;1-6H2/t23-,24?,25+;17-,18?,19?;;;;/m11..../s1.

What are the key properties of (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride?

(3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride has a molecular weight of 1336.06 g/mol, XLogP of 13.91, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[2-[4-(2-aminoethoxy)-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol;[(3R)-1-[(2S)-2-[2-[4-[2-(butanoylamino)ethoxy]-3-methoxyphenyl]ethoxy]cyclohexyl]pyrrolidin-3-yl] butanoate;propane;tris[bis(phosphanyl)phosphanyl]phosphane;dihydrochloride is sourced from PubChem (CID 160601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).