(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C19H28ClN3O2 — CID 97160455

IUPAC(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cccc(Cl)c1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-15(19(24)23-8-3-4-9-23)22-12-10-21(11-13-22)14-16-17(20)6-5-7-18(16)25-2/h5-7,15H,3-4,8-14H2,1-2H3/t15-/m0/s1
InChIKeyNQAGBLPJPXXKSY-HNNXBMFYSA-N
MW365.91 g/mol
LogP2.48
Rot. Bonds5

About (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 97160455) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID97160455
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cccc(Cl)c1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H28ClN3O2/c1-15(19(24)23-8-3-4-9-23)22-12-10-21(11-13-22)14-16-17(20)6-5-7-18(16)25-2/h5-7,15H,3-4,8-14H2,1-2H3/t15-/m0/s1
InChIKeyNQAGBLPJPXXKSY-HNNXBMFYSA-N
XLogP2.48
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-[(2,6-dichlorophenyl)methyl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 100621527
2-[4-[3-(2,3-dichlorophenyl)propanoyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 86890836
2-[1-[(2-chloro-6-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 104818988
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 113456615
1-(2-methoxyphenyl)-4-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-2-one
CID 97119292
(2R)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95280328
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 92987474
4-[1-(azepan-1-yl)-1-oxopropan-2-yl]-1-(2-methoxyphenyl)piperazin-2-one
CID 70781583
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)propan-1-one
CID 19536495
N-(2,6-dichlorophenyl)-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]acetamide
CID 86904487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 97160455) is (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is COc1cccc(Cl)c1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1.
What is the InChIKey of (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NQAGBLPJPXXKSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-15(19(24)23-8-3-4-9-23)22-12-10-21(11-13-22)14-16-17(20)6-5-7-18(16)25-2/h5-7,15H,3-4,8-14H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 365.91 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 97160455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).