1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride

C25H32ClNO2 — CID 139774918

IUPAC1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride
SMILESCCc1ccccc1C=CC(=O)c1c(C)cc(OCCN2CCCC2)cc1C.Cl
InChIInChI=1S/C25H31NO2.ClH/c1-4-21-9-5-6-10-22(21)11-12-24(27)25-19(2)17-23(18-20(25)3)28-16-15-26-13-7-8-14-26;/h5-6,9-12,17-18H,4,7-8,13-16H2,1-3H3;1H
InChIKeyTZFXQWSTDQLPFR-UHFFFAOYSA-N
MW413.99 g/mol
LogP5.66
Rot. Bonds8

About 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride

1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 139774918) has the molecular formula C25H32ClNO2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride
PubChem CID139774918
Molecular FormulaC25H32ClNO2
Molecular Weight413.99 g/mol
Exact Mass413.21
IUPAC Name1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride
SMILESCCc1ccccc1C=CC(=O)c1c(C)cc(OCCN2CCCC2)cc1C.Cl
InChIInChI=1S/C25H31NO2.ClH/c1-4-21-9-5-6-10-22(21)11-12-24(27)25-19(2)17-23(18-20(25)3)28-16-15-26-13-7-8-14-26;/h5-6,9-12,17-18H,4,7-8,13-16H2,1-3H3;1H
InChIKeyTZFXQWSTDQLPFR-UHFFFAOYSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]-2-methylpropan-1-one
CID 19895390
3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
CID 82053134
3-[2-(2-piperidin-1-ylethoxy)phenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 4147644
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
1-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 139774917
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-2-en-1-one
CID 162367138
(E)-N-[3-methoxy-5-(2-piperidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44535406
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
(1E,4E)-1-(3-ethylphenyl)-5-[3-(2-piperidin-1-ylethoxy)phenyl]penta-1,4-dien-3-one;sulfur trioxide
CID 159336033

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride (CID 139774918) is 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride is CCc1ccccc1C=CC(=O)c1c(C)cc(OCCN2CCCC2)cc1C.Cl.
What is the InChIKey of 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is TZFXQWSTDQLPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2.ClH/c1-4-21-9-5-6-10-22(21)11-12-24(27)25-19(2)17-23(18-20(25)3)28-16-15-26-13-7-8-14-26;/h5-6,9-12,17-18H,4,7-8,13-16H2,1-3H3;1H.
What are the key properties of 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride?
1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 413.99 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(2-ethylphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 139774918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).