2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride

C21H29ClN2O3 — CID 67460465

IUPAC2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
SMILESCCN(CC)CCOC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-5-23(6-2)13-14-26-20(24)15-18-11-12-19(22(18)4)21(25)17-9-7-16(3)8-10-17;/h7-12H,5-6,13-15H2,1-4H3;1H
InChIKeyNSSREEROJHDFKR-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.41
Rot. Bonds9

About 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride

2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride (PubChem CID 67460465) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
PubChem CID67460465
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride
SMILESCCN(CC)CCOC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-5-23(6-2)13-14-26-20(24)15-18-11-12-19(22(18)4)21(25)17-9-7-16(3)8-10-17;/h7-12H,5-6,13-15H2,1-4H3;1H
InChIKeyNSSREEROJHDFKR-UHFFFAOYSA-N
XLogP3.41
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

amino 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;ethane
CID 171511988
2-(diethylamino)ethyl 2-(4-methylphenoxy)acetate
CID 76852280
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetate
CID 70449727
(2S)-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]propanoic acid
CID 70449011
2-[5-[4-(4-methoxyphenyl)benzoyl]-1-methylpyrrol-2-yl]acetic acid
CID 54131688
2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
(2S)-6-amino-2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]hexanoic acid;hydrate
CID 70449139
2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(diethylamino)ethyl 3,5-dimethylbenzoate;hydrochloride
CID 138399963
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid
CID 67705084
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
2-(diethylamino)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61322941

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride (CID 67460465) is 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride is CCN(CC)CCOC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride?
The InChIKey is NSSREEROJHDFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.ClH/c1-5-23(6-2)13-14-26-20(24)15-18-11-12-19(22(18)4)21(25)17-9-7-16(3)8-10-17;/h7-12H,5-6,13-15H2,1-4H3;1H.
What are the key properties of 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride?
2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;hydrochloride is sourced from PubChem (CID 67460465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).