(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide

C42H64N2O4 — CID 70372072

IUPAC(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide
SMILESCCCCCC1CCC(c2ccc(CO[C@H](CC(N)=O)[C@@H](CC(N)=O)OCc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C42H64N2O4/c1-3-5-7-9-31-11-19-35(20-12-31)37-23-15-33(16-24-37)29-47-39(27-41(43)45)40(28-42(44)46)48-30-34-17-25-38(26-18-34)36-21-13-32(14-22-36)10-8-6-4-2/h15-18,23-26,31-32,35-36,39-40H,3-14,19-22,27-30H2,1-2H3,(H2,43,45)(H2,44,46)/t31?,32?,35?,36?,39-,40-/m1/s1
InChIKeyTXIVDFSDEXNXBK-AEEKLLLNSA-N
MW660.98 g/mol
LogP9.62
Rot. Bonds21

About (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide

(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide (PubChem CID 70372072) has the molecular formula C42H64N2O4 and a molecular weight of 660.98 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide
PubChem CID70372072
Molecular FormulaC42H64N2O4
Molecular Weight660.98 g/mol
Exact Mass660.49
IUPAC Name(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide
SMILESCCCCCC1CCC(c2ccc(CO[C@H](CC(N)=O)[C@@H](CC(N)=O)OCc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C42H64N2O4/c1-3-5-7-9-31-11-19-35(20-12-31)37-23-15-33(16-24-37)29-47-39(27-41(43)45)40(28-42(44)46)48-30-34-17-25-38(26-18-34)36-21-13-32(14-22-36)10-8-6-4-2/h15-18,23-26,31-32,35-36,39-40H,3-14,19-22,27-30H2,1-2H3,(H2,43,45)(H2,44,46)/t31?,32?,35?,36?,39-,40-/m1/s1
InChIKeyTXIVDFSDEXNXBK-AEEKLLLNSA-N
XLogP9.62
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.98
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide?
The IUPAC name of (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide (CID 70372072) is (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide.
What is the SMILES notation for (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide?
The canonical SMILES for (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide is CCCCCC1CCC(c2ccc(CO[C@H](CC(N)=O)[C@@H](CC(N)=O)OCc3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide?
The InChIKey is TXIVDFSDEXNXBK-AEEKLLLNSA-N. The full InChI is InChI=1S/C42H64N2O4/c1-3-5-7-9-31-11-19-35(20-12-31)37-23-15-33(16-24-37)29-47-39(27-41(43)45)40(28-42(44)46)48-30-34-17-25-38(26-18-34)36-21-13-32(14-22-36)10-8-6-4-2/h15-18,23-26,31-32,35-36,39-40H,3-14,19-22,27-30H2,1-2H3,(H2,43,45)(H2,44,46)/t31?,32?,35?,36?,39-,40-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide?
(3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide has a molecular weight of 660.98 g/mol, XLogP of 9.62, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[[4-(4-pentylcyclohexyl)phenyl]methoxy]hexanediamide is sourced from PubChem (CID 70372072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).