5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

C28H40N4O2 — CID 155164284

IUPAC5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/C2CCCC[C@@H]2/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1
InChIInChI=1S/C28H40N4O2/c1-5-31(6-2)23-15-13-21(27(33)17-23)19-29-25-11-9-10-12-26(25)30-20-22-14-16-24(18-28(22)34)32(7-3)8-4/h13-20,25-26,33-34H,5-12H2,1-4H3/b29-19+,30-20+/t25-,26?/m0/s1
InChIKeyFCVMQVWOHKBKHF-XRJTZZGGSA-N
MW464.65 g/mol
LogP5.64
Rot. Bonds10

About 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol

5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 155164284) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

Compound Name5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
PubChem CID155164284
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
SMILESCCN(CC)c1ccc(/C=N/C2CCCC[C@@H]2/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1
InChIInChI=1S/C28H40N4O2/c1-5-31(6-2)23-15-13-21(27(33)17-23)19-29-25-11-9-10-12-26(25)30-20-22-14-16-24(18-28(22)34)32(7-3)8-4/h13-20,25-26,33-34H,5-12H2,1-4H3/b29-19+,30-20+/t25-,26?/m0/s1
InChIKeyFCVMQVWOHKBKHF-XRJTZZGGSA-N
XLogP5.64
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The IUPAC name of 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol (CID 155164284) is 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol.
What is the SMILES notation for 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The canonical SMILES for 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is CCN(CC)c1ccc(/C=N/C2CCCC[C@@H]2/N=C/c2ccc(N(CC)CC)cc2O)c(O)c1.
What is the InChIKey of 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
The InChIKey is FCVMQVWOHKBKHF-XRJTZZGGSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-5-31(6-2)23-15-13-21(27(33)17-23)19-29-25-11-9-10-12-26(25)30-20-22-14-16-24(18-28(22)34)32(7-3)8-4/h13-20,25-26,33-34H,5-12H2,1-4H3/b29-19+,30-20+/t25-,26?/m0/s1.
What are the key properties of 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol?
5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 464.65 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-2-[[(2S)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 155164284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).