3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide

C20H29ClN2O4 — CID 25461070

IUPAC3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C[C@@H]3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4/c1-25-11-7-22-20(24)16-2-3-19(18(21)12-16)27-17-4-8-23(9-5-17)13-15-6-10-26-14-15/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyMZVRSTRSAFFUQR-HNNXBMFYSA-N
MW396.92 g/mol
LogP2.60
Rot. Bonds8

About 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide

3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide (PubChem CID 25461070) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
PubChem CID25461070
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(C[C@@H]3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C20H29ClN2O4/c1-25-11-7-22-20(24)16-2-3-19(18(21)12-16)27-17-4-8-23(9-5-17)13-15-6-10-26-14-15/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyMZVRSTRSAFFUQR-HNNXBMFYSA-N
XLogP2.60
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-methoxyethyl)-4-[1-(oxan-4-yl)piperidin-4-yl]oxybenzamide
CID 42512436
4-[1-(2-amino-2-oxoethyl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 72914427
3-chloro-4-(1-cycloheptylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26407252
3-chloro-4-(1-cyclohexylpiperidin-4-yl)oxy-N-(2-methoxyethyl)benzamide
CID 26406628
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
3-chloro-N-(2-methoxyethyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42592233
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964
3-chloro-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42213601
3-chloro-4-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42190947
3-chloro-N-(2-methoxyethyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]oxybenzamide
CID 42241824
4-[1-(1-azabicyclo[2.2.2]octan-3-yl)piperidin-4-yl]oxy-3-chloro-N-(2-methoxyethyl)benzamide
CID 45243304
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-prop-2-ynylbenzamide
CID 45488536

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide (CID 25461070) is 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide is COCCNC(=O)c1ccc(OC2CCN(C[C@@H]3CCOC3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is MZVRSTRSAFFUQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-25-11-7-22-20(24)16-2-3-19(18(21)12-16)27-17-4-8-23(9-5-17)13-15-6-10-26-14-15/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide?
3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 396.92 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-4-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 25461070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).