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

C24H36N2O3 — CID 86298855

IUPAC(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(OC2CCN(C(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C24H36N2O3/c1-19-5-3-14-25(19)15-4-18-28-20-6-8-21(9-7-20)29-22-10-16-26(17-11-22)23(27)24(2)12-13-24/h6-9,19,22H,3-5,10-18H2,1-2H3/t19-/m1/s1
InChIKeyUKDSKSBQVVNZLZ-LJQANCHMSA-N
MW400.56 g/mol
LogP4.11
Rot. Bonds8

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

(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone (PubChem CID 86298855) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone
PubChem CID86298855
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone
SMILESC[C@@H]1CCCN1CCCOc1ccc(OC2CCN(C(=O)C3(C)CC3)CC2)cc1
InChIInChI=1S/C24H36N2O3/c1-19-5-3-14-25(19)15-4-18-28-20-6-8-21(9-7-20)29-22-10-16-26(17-11-22)23(27)24(2)12-13-24/h6-9,19,22H,3-5,10-18H2,1-2H3/t19-/m1/s1
InChIKeyUKDSKSBQVVNZLZ-LJQANCHMSA-N
XLogP4.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylcyclopropyl)-2-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]ethanone
CID 135221170
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
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
ethyl 4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4-oxobutanoate
CID 59651969
N,N-dimethyl-4-[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-oxoethyl]piperazine-1-carboxamide
CID 75306580
[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]methanamine
CID 43253349
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone?
The IUPAC name of (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone (CID 86298855) is (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone is C[C@@H]1CCCN1CCCOc1ccc(OC2CCN(C(=O)C3(C)CC3)CC2)cc1.
What is the InChIKey of (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone?
The InChIKey is UKDSKSBQVVNZLZ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-19-5-3-14-25(19)15-4-18-28-20-6-8-21(9-7-20)29-22-10-16-26(17-11-22)23(27)24(2)12-13-24/h6-9,19,22H,3-5,10-18H2,1-2H3/t19-/m1/s1.
What are the key properties of (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone?
(1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone has a molecular weight of 400.56 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl)-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 86298855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).