methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride

C21H25ClN2O4 — CID 154903926

IUPACmethyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1cc(OC)ccc1-c1cccc(C(=O)N2CCNCC2C)c1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-14-13-22-9-10-23(14)20(24)16-6-4-5-15(11-16)18-8-7-17(26-2)12-19(18)21(25)27-3;/h4-8,11-12,14,22H,9-10,13H2,1-3H3;1H
InChIKeyWVQBLJOYYQEDTA-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.00
Rot. Bonds4

About methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride

methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride (PubChem CID 154903926) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride
PubChem CID154903926
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namemethyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1cc(OC)ccc1-c1cccc(C(=O)N2CCNCC2C)c1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-14-13-22-9-10-23(14)20(24)16-6-4-5-15(11-16)18-8-7-17(26-2)12-19(18)21(25)27-3;/h4-8,11-12,14,22H,9-10,13H2,1-3H3;1H
InChIKeyWVQBLJOYYQEDTA-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one
CID 126432118
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
[(2R)-2-methylpiperazin-1-yl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methanone
CID 170503220
sodium 3-[(2R)-2-methylpiperazine-1-carbonyl]benzoate
CID 126837861
(2-methylpiperazin-1-yl)-[3-(2-methylpropoxy)phenyl]methanone;hydrochloride
CID 119471460
(2,6-dimethoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755447
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride?
The IUPAC name of methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride (CID 154903926) is methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride?
The canonical SMILES for methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride is COC(=O)c1cc(OC)ccc1-c1cccc(C(=O)N2CCNCC2C)c1.Cl.
What is the InChIKey of methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride?
The InChIKey is WVQBLJOYYQEDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-14-13-22-9-10-23(14)20(24)16-6-4-5-15(11-16)18-8-7-17(26-2)12-19(18)21(25)27-3;/h4-8,11-12,14,22H,9-10,13H2,1-3H3;1H.
What are the key properties of methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride?
methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-2-[3-(2-methylpiperazine-1-carbonyl)phenyl]benzoate;hydrochloride is sourced from PubChem (CID 154903926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).