(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol

C20H28N2O — CID 175609495

IUPAC(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol
SMILESCC[C@@H]1C=CC=CC1(O)NCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H28N2O/c1-2-18-7-3-4-13-20(18,23)21-14-12-17-8-10-19(11-9-17)22-15-5-6-16-22/h3-4,7-11,13,18,21,23H,2,5-6,12,14-16H2,1H3/t18-,20?/m1/s1
InChIKeyYDFOIHGTDNSRAL-QSVWIEALSA-N
MW312.46 g/mol
LogP3.26
Rot. Bonds6

About (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol

(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol (PubChem CID 175609495) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol
PubChem CID175609495
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol
SMILESCC[C@@H]1C=CC=CC1(O)NCCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H28N2O/c1-2-18-7-3-4-13-20(18,23)21-14-12-17-8-10-19(11-9-17)22-15-5-6-16-22/h3-4,7-11,13,18,21,23H,2,5-6,12,14-16H2,1H3/t18-,20?/m1/s1
InChIKeyYDFOIHGTDNSRAL-QSVWIEALSA-N
XLogP3.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol?
The IUPAC name of (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol (CID 175609495) is (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol is CC[C@@H]1C=CC=CC1(O)NCCc1ccc(N2CCCC2)cc1.
What is the InChIKey of (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol?
The InChIKey is YDFOIHGTDNSRAL-QSVWIEALSA-N. The full InChI is InChI=1S/C20H28N2O/c1-2-18-7-3-4-13-20(18,23)21-14-12-17-8-10-19(11-9-17)22-15-5-6-16-22/h3-4,7-11,13,18,21,23H,2,5-6,12,14-16H2,1H3/t18-,20?/m1/s1.
What are the key properties of (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol?
(6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol has a molecular weight of 312.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-1-[2-(4-pyrrolidin-1-ylphenyl)ethylamino]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175609495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).