1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

C19H29N3O2 — CID 100837889

IUPAC1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(CCOc3ccccc3)C[C@@H]2C)CC1
InChIInChI=1S/C19H29N3O2/c1-16-14-20(12-13-24-18-6-4-3-5-7-18)15-19(16)22-10-8-21(9-11-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19+/m0/s1
InChIKeyQWFGWZJIPCRYDN-QFBILLFUSA-N
MW331.46 g/mol
LogP1.55
Rot. Bonds5

About 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 100837889) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID100837889
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@@H]2CN(CCOc3ccccc3)C[C@@H]2C)CC1
InChIInChI=1S/C19H29N3O2/c1-16-14-20(12-13-24-18-6-4-3-5-7-18)15-19(16)22-10-8-21(9-11-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19+/m0/s1
InChIKeyQWFGWZJIPCRYDN-QFBILLFUSA-N
XLogP1.55
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3R,4R)-4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98775110
1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]ethanone
CID 78789869
(3S,4S)-4-methyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 98534348
4-methyl-1-(3-phenoxypropyl)pyrrolidin-3-amine
CID 103577059
1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 53150715
1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129453387
1-[4-(2-phenoxyethoxy)piperidin-1-yl]ethanone
CID 91918409
1-(2-methylsulfonylethyl)-4-(2-phenoxyethyl)piperazine
CID 78792856
N,N-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 78792872

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 100837889) is 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@@H]2CN(CCOc3ccccc3)C[C@@H]2C)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is QWFGWZJIPCRYDN-QFBILLFUSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-16-14-20(12-13-24-18-6-4-3-5-7-18)15-19(16)22-10-8-21(9-11-22)17(2)23/h3-7,16,19H,8-15H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 100837889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).