3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide

C21H33ClN2O3 — CID 97454031

IUPAC3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide
SMILESC[C@@H](CO)N(C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C21H33ClN2O3/c1-15(13-25)23(5)20(26)16-6-7-19(18(22)12-16)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,15,17,25H,8-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyNMVUOTNNWIMYOK-HNNXBMFYSA-N
MW396.96 g/mol
LogP3.68
Rot. Bonds6

About 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide

3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide (PubChem CID 97454031) has the molecular formula C21H33ClN2O3 and a molecular weight of 396.96 g/mol. Its IUPAC name is 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide
PubChem CID97454031
Molecular FormulaC21H33ClN2O3
Molecular Weight396.96 g/mol
Exact Mass396.22
IUPAC Name3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide
SMILESC[C@@H](CO)N(C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C21H33ClN2O3/c1-15(13-25)23(5)20(26)16-6-7-19(18(22)12-16)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,15,17,25H,8-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyNMVUOTNNWIMYOK-HNNXBMFYSA-N
XLogP3.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.96
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 42241019
3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 42289513
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-methylbutanoyl)piperidin-4-yl]oxybenzamide
CID 45219247
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzamide
CID 72881505
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxybenzamide
CID 25372511
4-chloro-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 115765131
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-N-cyclopentyl-4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzamide
CID 72877025
[4-chloro-2-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxyphenyl]-piperidin-1-ylmethanone
CID 42376596
tert-butyl N-[3-[[3-chloro-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]oxybenzoyl]amino]propyl]carbamate
CID 67390289

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide?
The IUPAC name of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide (CID 97454031) is 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide is C[C@@H](CO)N(C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide?
The InChIKey is NMVUOTNNWIMYOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H33ClN2O3/c1-15(13-25)23(5)20(26)16-6-7-19(18(22)12-16)27-17-8-10-24(11-9-17)14-21(2,3)4/h6-7,12,15,17,25H,8-11,13-14H2,1-5H3/t15-/m0/s1.
What are the key properties of 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide?
3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide has a molecular weight of 396.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 97454031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).