3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol

C27H37NO — CID 170752393

IUPAC3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol
SMILESCC/C=C\[C@@H]1[C@H](N(C)CCc2ccccc2)CCC[C@@]1(CC)c1cccc(O)c1
InChIInChI=1S/C27H37NO/c1-4-6-16-25-26(28(3)20-18-22-12-8-7-9-13-22)17-11-19-27(25,5-2)23-14-10-15-24(29)21-23/h6-10,12-16,21,25-26,29H,4-5,11,17-20H2,1-3H3/b16-6-/t25-,26-,27+/m1/s1
InChIKeyLHRJDBVKIADPQE-DHULKTLISA-N
MW391.60 g/mol
LogP6.35
Rot. Bonds8

About 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol

3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol (PubChem CID 170752393) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol.

Molecular Properties

Compound Name3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol
PubChem CID170752393
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol
SMILESCC/C=C\[C@@H]1[C@H](N(C)CCc2ccccc2)CCC[C@@]1(CC)c1cccc(O)c1
InChIInChI=1S/C27H37NO/c1-4-6-16-25-26(28(3)20-18-22-12-8-7-9-13-22)17-11-19-27(25,5-2)23-14-10-15-24(29)21-23/h6-10,12-16,21,25-26,29H,4-5,11,17-20H2,1-3H3/b16-6-/t25-,26-,27+/m1/s1
InChIKeyLHRJDBVKIADPQE-DHULKTLISA-N
XLogP6.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol?
The IUPAC name of 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol (CID 170752393) is 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol.
What is the SMILES notation for 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol?
The canonical SMILES for 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol is CC/C=C\[C@@H]1[C@H](N(C)CCc2ccccc2)CCC[C@@]1(CC)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol?
The InChIKey is LHRJDBVKIADPQE-DHULKTLISA-N. The full InChI is InChI=1S/C27H37NO/c1-4-6-16-25-26(28(3)20-18-22-12-8-7-9-13-22)17-11-19-27(25,5-2)23-14-10-15-24(29)21-23/h6-10,12-16,21,25-26,29H,4-5,11,17-20H2,1-3H3/b16-6-/t25-,26-,27+/m1/s1.
What are the key properties of 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol?
3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol has a molecular weight of 391.60 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R)-2-[(Z)-but-1-enyl]-1-ethyl-3-[methyl(2-phenylethyl)amino]cyclohexyl]phenol is sourced from PubChem (CID 170752393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).