methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate

C23H35N3O4 — CID 77446955

IUPACmethyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(C)c2)CC1
InChIInChI=1S/C23H35N3O4/c1-18-16-20(21(27)17-24-11-13-26(14-12-24)23(28)29-3)7-8-22(18)30-15-5-10-25-9-4-6-19(25)2/h7-8,16,19H,4-6,9-15,17H2,1-3H3
InChIKeyZKARIGZOHLZBCP-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.81
Rot. Bonds8

About methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate

methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 77446955) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID77446955
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Namemethyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(C)c2)CC1
InChIInChI=1S/C23H35N3O4/c1-18-16-20(21(27)17-24-11-13-26(14-12-24)23(28)29-3)7-8-22(18)30-15-5-10-25-9-4-6-19(25)2/h7-8,16,19H,4-6,9-15,17H2,1-3H3
InChIKeyZKARIGZOHLZBCP-UHFFFAOYSA-N
XLogP2.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446952
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
2-(4-methylpiperidin-1-yl)-1-(3-methyl-4-propoxyphenyl)ethanone
CID 82051417
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
2-(4-acetylpiperazin-1-yl)-1-(3,4-dimethoxyphenyl)ethanone
CID 110368777
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
2-methyl-1-[6-(2-methylphenoxy)hexyl]piperidine
CID 16616246
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (CID 77446955) is methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)c(C)c2)CC1.
What is the InChIKey of methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ZKARIGZOHLZBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-18-16-20(21(27)17-24-11-13-26(14-12-24)23(28)29-3)7-8-22(18)30-15-5-10-25-9-4-6-19(25)2/h7-8,16,19H,4-6,9-15,17H2,1-3H3.
What are the key properties of methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 77446955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).