1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone

C25H38N2O3 — CID 135221170

IUPAC1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C25H38N2O3/c1-20-5-3-14-27(20)15-4-18-29-21-6-8-22(9-7-21)30-23-10-16-26(17-11-23)19-24(28)25(2)12-13-25/h6-9,20,23H,3-5,10-19H2,1-2H3/t20-/m1/s1
InChIKeyBYPNZIHJPMTMBE-HXUWFJFHSA-N
MW414.59 g/mol
LogP4.15
Rot. Bonds10

About 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone

1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone (PubChem CID 135221170) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
PubChem CID135221170
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C25H38N2O3/c1-20-5-3-14-27(20)15-4-18-29-21-6-8-22(9-7-21)30-23-10-16-26(17-11-23)19-24(28)25(2)12-13-25/h6-9,20,23H,3-5,10-19H2,1-2H3/t20-/m1/s1
InChIKeyBYPNZIHJPMTMBE-HXUWFJFHSA-N
XLogP4.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone
CID 86298855
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidine-1-carboxylate
CID 86298856
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-methyl-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclopentane-1-carboxamide
CID 133245840
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
(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
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone (CID 135221170) is 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone is C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(CC(=O)C3(C)CC3)CC2)cc1.
What is the InChIKey of 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone?
The InChIKey is BYPNZIHJPMTMBE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-20-5-3-14-27(20)15-4-18-29-21-6-8-22(9-7-21)30-23-10-16-26(17-11-23)19-24(28)25(2)12-13-25/h6-9,20,23H,3-5,10-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone?
1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone has a molecular weight of 414.59 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 135221170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).