4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one

C29H40N2O2 — CID 58356684

IUPAC4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
SMILESCN1CCCC1CCCC(=O)c1cccc(OC2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C29H40N2O2/c1-30-19-8-14-26(30)13-6-16-29(32)25-12-5-15-28(23-25)33-27-17-21-31(22-18-27)20-7-11-24-9-3-2-4-10-24/h2-5,9-10,12,15,23,26-27H,6-8,11,13-14,16-22H2,1H3
InChIKeyMDCUMSGNNMQDOJ-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.61
Rot. Bonds11

About 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one

4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one (PubChem CID 58356684) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one.

Molecular Properties

Compound Name4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
PubChem CID58356684
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one
SMILESCN1CCCC1CCCC(=O)c1cccc(OC2CCN(CCCc3ccccc3)CC2)c1
InChIInChI=1S/C29H40N2O2/c1-30-19-8-14-26(30)13-6-16-29(32)25-12-5-15-28(23-25)33-27-17-21-31(22-18-27)20-7-11-24-9-3-2-4-10-24/h2-5,9-10,12,15,23,26-27H,6-8,11,13-14,16-22H2,1H3
InChIKeyMDCUMSGNNMQDOJ-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyclopropyloxyphenyl)-4-phenylbutan-1-one
CID 105134475
1-[3-[1-[[3-[2-(4-methylphenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxyphenyl]-4-pyrrolidin-1-ylbutan-1-one
CID 58356733
1-[3-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxyphenyl]-3-phenylpropan-1-one
CID 158871162
1-methyl-2-(3-phenylpropyl)pyrrolidine
CID 15758084
[4-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24793060
3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
4-(azepan-1-yl)-1-[3-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]pyrrolidin-3-yl]oxyphenyl]butan-1-one
CID 58356680
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
N-benzyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxybenzamide
CID 42526081
1-(3-cyclopropyloxyphenyl)-2-methylsulfanylethanone
CID 114521119
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
1-(3-cyclopropyloxyphenyl)-3-pyridin-4-ylpropan-1-one
CID 105134432

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The IUPAC name of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one (CID 58356684) is 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one.
What is the SMILES notation for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The canonical SMILES for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one is CN1CCCC1CCCC(=O)c1cccc(OC2CCN(CCCc3ccccc3)CC2)c1.
What is the InChIKey of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one?
The InChIKey is MDCUMSGNNMQDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-30-19-8-14-26(30)13-6-16-29(32)25-12-5-15-28(23-25)33-27-17-21-31(22-18-27)20-7-11-24-9-3-2-4-10-24/h2-5,9-10,12,15,23,26-27H,6-8,11,13-14,16-22H2,1H3.
What are the key properties of 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one?
4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one has a molecular weight of 448.65 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrolidin-2-yl)-1-[3-[1-(3-phenylpropyl)piperidin-4-yl]oxyphenyl]butan-1-one is sourced from PubChem (CID 58356684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).