1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

C31H39ClN4O2 — CID 26344372

IUPAC1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCCC[C@H]2CCOc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)c1
InChIInChI=1S/C31H39ClN4O2/c1-33-14-11-26(23-33)21-31(37)36-13-3-2-8-28(36)12-19-38-30-10-4-6-25(20-30)24-34-15-17-35(18-16-34)29-9-5-7-27(32)22-29/h4-7,9-11,14,20,22-23,28H,2-3,8,12-13,15-19,21,24H2,1H3/t28-/m0/s1
InChIKeyQWTLHHXHGBJHTI-NDEPHWFRSA-N
MW535.13 g/mol
LogP5.39
Rot. Bonds9

About 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 26344372) has the molecular formula C31H39ClN4O2 and a molecular weight of 535.13 g/mol. Its IUPAC name is 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID26344372
Molecular FormulaC31H39ClN4O2
Molecular Weight535.13 g/mol
Exact Mass534.28
IUPAC Name1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCCC[C@H]2CCOc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)c1
InChIInChI=1S/C31H39ClN4O2/c1-33-14-11-26(23-33)21-31(37)36-13-3-2-8-28(36)12-19-38-30-10-4-6-25(20-30)24-34-15-17-35(18-16-34)29-9-5-7-27(32)22-29/h4-7,9-11,14,20,22-23,28H,2-3,8,12-13,15-19,21,24H2,1H3/t28-/m0/s1
InChIKeyQWTLHHXHGBJHTI-NDEPHWFRSA-N
XLogP5.39
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 45249691
[2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 45226739
[(2R)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 26336635
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
2-(3-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030258
4-[[4-[2-[(2S)-1-(2-cyclopentylacetyl)piperidin-2-yl]ethoxy]phenyl]methyl]piperazine-1-carbaldehyde
CID 26339706
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-[1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]acetic acid
CID 62505452
2-[2-(3-ethylphenoxy)ethyl]-1-methylpiperidine
CID 103616830
1-[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 96571230

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 26344372) is 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCCC[C@H]2CCOc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)c1.
What is the InChIKey of 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is QWTLHHXHGBJHTI-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39ClN4O2/c1-33-14-11-26(23-33)21-31(37)36-13-3-2-8-28(36)12-19-38-30-10-4-6-25(20-30)24-34-15-17-35(18-16-34)29-9-5-7-27(32)22-29/h4-7,9-11,14,20,22-23,28H,2-3,8,12-13,15-19,21,24H2,1H3/t28-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 535.13 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenoxy]ethyl]piperidin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 26344372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).