2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride

C21H34ClNO4 — CID 67678429

IUPAC2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.COC(C)=O.Cl
InChIInChI=1S/C18H27NO2.C3H6O2.ClH/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;1-3(4)5-2;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H3;1H
InChIKeyQKSRXIYIFVJVHX-UHFFFAOYSA-N
MW399.96 g/mol
LogP3.98
Rot. Bonds7

About 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride

2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride (PubChem CID 67678429) has the molecular formula C21H34ClNO4 and a molecular weight of 399.96 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
PubChem CID67678429
Molecular FormulaC21H34ClNO4
Molecular Weight399.96 g/mol
Exact Mass399.22
IUPAC Name2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.COC(C)=O.Cl
InChIInChI=1S/C18H27NO2.C3H6O2.ClH/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;1-3(4)5-2;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H3;1H
InChIKeyQKSRXIYIFVJVHX-UHFFFAOYSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl 1-phenylcyclobutane-1-carboxylate
CID 23295003
2-(dimethylamino)ethyl 1-phenylcyclopentane-1-carboxylate chloride
CID 53312763
2-(diethylamino)ethyl 1-(3,4-dimethoxyphenyl)cyclopentane-1-carboxylate
CID 659362
2-[2-(dimethylamino)ethyl-methylamino]ethyl 1-phenylcyclopentane-1-carboxylate
CID 25066162
butyl 1-phenylcyclobutane-1-carboxylate
CID 112724955
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]azanium chloride
CID 163331456
2-methylpropyl 1-phenylcyclohexane-1-carboxylate
CID 162502203
N-[4-[3-(diethylamino)propoxy]phenyl]-1-phenylcyclopentane-1-carboxamide
CID 100658332
bis(ethyl-[2-(1-phenylcyclohexanecarbonyl)oxyethyl]azanium);sulfate
CID 162394226
2-(diethylamino)ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxane-4-carboxylate
CID 30448665
2-(diethylamino)-1-(1-phenylcyclobutyl)ethanone
CID 130330381
[2-(2,6-diethylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611306

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride (CID 67678429) is 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride is CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1.COC(C)=O.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride?
The InChIKey is QKSRXIYIFVJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.C3H6O2.ClH/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;1-3(4)5-2;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride?
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride has a molecular weight of 399.96 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;methyl acetate;hydrochloride is sourced from PubChem (CID 67678429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).