[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol

C22H35NO2 — CID 143710579

IUPAC[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol
SMILES[H]/N=C/C[C@]1(CO)CC[C@H](c2ccc(CCCCCCOCC)cc2)C1
InChIInChI=1S/C22H35NO2/c1-2-25-16-6-4-3-5-7-19-8-10-20(11-9-19)21-12-13-22(17-21,18-24)14-15-23/h8-11,15,21,23-24H,2-7,12-14,16-18H2,1H3/b23-15+/t21-,22+/m0/s1
InChIKeyIFNGIVSTDCPODO-RXRGDLQPSA-N
MW345.53 g/mol
LogP5.11
Rot. Bonds12

About [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol

[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol (PubChem CID 143710579) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol.

Molecular Properties

Compound Name[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol
PubChem CID143710579
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol
SMILES[H]/N=C/C[C@]1(CO)CC[C@H](c2ccc(CCCCCCOCC)cc2)C1
InChIInChI=1S/C22H35NO2/c1-2-25-16-6-4-3-5-7-19-8-10-20(11-9-19)21-12-13-22(17-21,18-24)14-15-23/h8-11,15,21,23-24H,2-7,12-14,16-18H2,1H3/b23-15+/t21-,22+/m0/s1
InChIKeyIFNGIVSTDCPODO-RXRGDLQPSA-N
XLogP5.11
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol?
The IUPAC name of [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol (CID 143710579) is [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol.
What is the SMILES notation for [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol?
The canonical SMILES for [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol is [H]/N=C/C[C@]1(CO)CC[C@H](c2ccc(CCCCCCOCC)cc2)C1.
What is the InChIKey of [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol?
The InChIKey is IFNGIVSTDCPODO-RXRGDLQPSA-N. The full InChI is InChI=1S/C22H35NO2/c1-2-25-16-6-4-3-5-7-19-8-10-20(11-9-19)21-12-13-22(17-21,18-24)14-15-23/h8-11,15,21,23-24H,2-7,12-14,16-18H2,1H3/b23-15+/t21-,22+/m0/s1.
What are the key properties of [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol?
[(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol has a molecular weight of 345.53 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[4-(6-ethoxyhexyl)phenyl]-1-(2-iminoethyl)cyclopentyl]methanol is sourced from PubChem (CID 143710579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).