N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

C21H33N3O2 — CID 70776056

IUPACN-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCOc1cccc(N2CCC(N3C[C@@H](NC(C)=O)[C@H](C(C)C)C3)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-15(2)20-13-24(14-21(20)22-16(3)25)17-8-10-23(11-9-17)18-6-5-7-19(12-18)26-4/h5-7,12,15,17,20-21H,8-11,13-14H2,1-4H3,(H,22,25)/t20-,21+/m0/s1
InChIKeyBJVWKYXTXZFSSG-LEWJYISDSA-N
MW359.51 g/mol
LogP2.76
Rot. Bonds5

About N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (PubChem CID 70776056) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
PubChem CID70776056
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC NameN-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
SMILESCOc1cccc(N2CCC(N3C[C@@H](NC(C)=O)[C@H](C(C)C)C3)CC2)c1
InChIInChI=1S/C21H33N3O2/c1-15(2)20-13-24(14-21(20)22-16(3)25)17-8-10-23(11-9-17)18-6-5-7-19(12-18)26-4/h5-7,12,15,17,20-21H,8-11,13-14H2,1-4H3,(H,22,25)/t20-,21+/m0/s1
InChIKeyBJVWKYXTXZFSSG-LEWJYISDSA-N
XLogP2.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-methylpiperazine
CID 123493648
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
formic acid;(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 171321851
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]propanamide
CID 11928091
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928092
1-[1-[3-(3-methoxyphenyl)phenyl]piperidin-4-yl]-N-methylpiperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887732
N-[1-cyclopropyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 75499007
(2R)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8592209
N-[(3R)-1-[1-[3-(3-methylphenyl)phenyl]piperidin-4-yl]pyrrolidin-3-yl]acetamide
CID 30897505
(1S,5R)-7-[1-(3-methoxyphenyl)piperidin-4-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 166620621
4-[4-(3-methoxyphenyl)piperazin-1-yl]pentan-2-one
CID 64696870
3-[(3R,4S)-4-(dimethylamino)-1-[1-(3-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]propanoic acid
CID 72863205

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide (CID 70776056) is N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is COc1cccc(N2CCC(N3C[C@@H](NC(C)=O)[C@H](C(C)C)C3)CC2)c1.
What is the InChIKey of N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
The InChIKey is BJVWKYXTXZFSSG-LEWJYISDSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)20-13-24(14-21(20)22-16(3)25)17-8-10-23(11-9-17)18-6-5-7-19(12-18)26-4/h5-7,12,15,17,20-21H,8-11,13-14H2,1-4H3,(H,22,25)/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide has a molecular weight of 359.51 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-propan-2-ylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70776056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).