4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine

C29H43NO2 — CID 91125918

IUPAC4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine
SMILESCCOC(C)OCC1(CCCCc2ccccc2)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C29H43NO2/c1-5-31-25(2)32-24-28(19-13-12-16-26-14-8-6-9-15-26)20-22-29(23-21-28,30(3)4)27-17-10-7-11-18-27/h6-11,14-15,17-18,25H,5,12-13,16,19-24H2,1-4H3
InChIKeyHTWIRSFCDKLBOP-UHFFFAOYSA-N
MW437.67 g/mol
LogP6.82
Rot. Bonds12

About 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine

4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine (PubChem CID 91125918) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine
PubChem CID91125918
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine
SMILESCCOC(C)OCC1(CCCCc2ccccc2)CCC(c2ccccc2)(N(C)C)CC1
InChIInChI=1S/C29H43NO2/c1-5-31-25(2)32-24-28(19-13-12-16-26-14-8-6-9-15-26)20-22-29(23-21-28,30(3)4)27-17-10-7-11-18-27/h6-11,14-15,17-18,25H,5,12-13,16,19-24H2,1-4H3
InChIKeyHTWIRSFCDKLBOP-UHFFFAOYSA-N
XLogP6.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-diethoxyethane;2-phenylethylbenzene
CID 66689331
4-(4-chlorophenyl)-4-(dimethylamino)-1-(3-phenylpropyl)cyclohexan-1-ol
CID 12711957
ethyl 3-[4-(dimethylamino)-1-(3-ethoxy-3-oxopropyl)-4-phenylcyclohexyl]propanoate;sulfuric acid
CID 158207775
1-benzyl-4-(dimethylamino)-4-phenylcyclohexan-1-ol;hydrochloride
CID 118711155
4-(4-chlorophenyl)-4-(dimethylamino)-1-(2-phenylethyl)cyclohexan-1-ol;hydrochloride
CID 10135239
2-[4-(dimethylamino)-4-phenylcyclohexyl]-N-(3-phenylpropyl)acetamide;hydrochloride
CID 11517237
N,N-dimethyl-5-phenylpentan-2-amine
CID 12951765
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
4-(dimethylamino)-4-phenyl-1-(1-phenylethyl)cyclohexan-1-ol
CID 154131714
4-phenylbutylbenzene
CID 141301927
4-ethoxy-4-(3-methoxyprop-1-ynyl)-N,N-dimethyl-1-phenylcyclohexan-1-amine
CID 86634680
6-propan-2-yloxyhexylbenzene
CID 57124523

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine?
The IUPAC name of 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine (CID 91125918) is 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine.
What is the SMILES notation for 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine?
The canonical SMILES for 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine is CCOC(C)OCC1(CCCCc2ccccc2)CCC(c2ccccc2)(N(C)C)CC1.
What is the InChIKey of 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine?
The InChIKey is HTWIRSFCDKLBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2/c1-5-31-25(2)32-24-28(19-13-12-16-26-14-8-6-9-15-26)20-22-29(23-21-28,30(3)4)27-17-10-7-11-18-27/h6-11,14-15,17-18,25H,5,12-13,16,19-24H2,1-4H3.
What are the key properties of 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine?
4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine has a molecular weight of 437.67 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxymethyl)-N,N-dimethyl-1-phenyl-4-(4-phenylbutyl)cyclohexan-1-amine is sourced from PubChem (CID 91125918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).