2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride

C23H32ClNO5 — CID 5467057

IUPAC2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride
SMILESCCN(CC)Cc1c(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O.Cl
InChIInChI=1S/C23H31NO5.ClH/c1-7-24(8-2)15-18-17(11-12-19(26-3)22(18)25)10-9-16-13-20(27-4)23(29-6)21(14-16)28-5;/h9-14,25H,7-8,15H2,1-6H3;1H/b10-9-;
InChIKeyODKVLOQXCUCWSB-KVVVOXFISA-N
MW437.96 g/mol
LogP4.86
Rot. Bonds10

About 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride

2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride (PubChem CID 5467057) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride
PubChem CID5467057
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride
SMILESCCN(CC)Cc1c(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O.Cl
InChIInChI=1S/C23H31NO5.ClH/c1-7-24(8-2)15-18-17(11-12-19(26-3)22(18)25)10-9-16-13-20(27-4)23(29-6)21(14-16)28-5;/h9-14,25H,7-8,15H2,1-6H3;1H/b10-9-;
InChIKeyODKVLOQXCUCWSB-KVVVOXFISA-N
XLogP4.86
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride?
The IUPAC name of 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride (CID 5467057) is 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride.
What is the SMILES notation for 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride?
The canonical SMILES for 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride is CCN(CC)Cc1c(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O.Cl.
What is the InChIKey of 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride?
The InChIKey is ODKVLOQXCUCWSB-KVVVOXFISA-N. The full InChI is InChI=1S/C23H31NO5.ClH/c1-7-24(8-2)15-18-17(11-12-19(26-3)22(18)25)10-9-16-13-20(27-4)23(29-6)21(14-16)28-5;/h9-14,25H,7-8,15H2,1-6H3;1H/b10-9-;.
What are the key properties of 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride?
2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride has a molecular weight of 437.96 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol;hydrochloride is sourced from PubChem (CID 5467057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).