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

C25H39N3O4 — CID 77446952

IUPAC2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2)CC1
InChIInChI=1S/C25H39N3O4/c1-20(2)19-32-25(30)28-15-13-26(14-16-28)18-24(29)22-7-9-23(10-8-22)31-17-5-12-27-11-4-6-21(27)3/h7-10,20-21H,4-6,11-19H2,1-3H3
InChIKeyLDBRFLXYGOYTBE-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.53
Rot. Bonds10

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

2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 77446952) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID77446952
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2)CC1
InChIInChI=1S/C25H39N3O4/c1-20(2)19-32-25(30)28-15-13-26(14-16-28)18-24(29)22-7-9-23(10-8-22)31-17-5-12-27-11-4-6-21(27)3/h7-10,20-21H,4-6,11-19H2,1-3H3
InChIKeyLDBRFLXYGOYTBE-UHFFFAOYSA-N
XLogP3.53
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.53
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

N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
(4-fluorophenyl) 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446957
methyl 4-[2-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate
CID 77446955
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
1-[4-[2-[3-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 77430744
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]ethanone
CID 66847388
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
CID 135221170
N-(2-hydroxy-2-phenylethyl)-4-[3-(2-methylpyrrolidin-1-yl)propoxy]benzamide
CID 91007127
2-methylpropyl 4-[4-(4-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569006

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate (CID 77446952) is 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCCC3C)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is LDBRFLXYGOYTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-20(2)19-32-25(30)28-15-13-26(14-16-28)18-24(29)22-7-9-23(10-8-22)31-17-5-12-27-11-4-6-21(27)3/h7-10,20-21H,4-6,11-19H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate?
2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 77446952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).