3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

C21H29ClN4O3 — CID 42527160

IUPAC3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(OC2CCN(Cc3c(C)nn(C)c3Cl)CC2)c1
InChIInChI=1S/C21H29ClN4O3/c1-15-19(20(22)25(2)24-15)14-26-10-7-17(8-11-26)29-18-6-4-5-16(13-18)21(27)23-9-12-28-3/h4-6,13,17H,7-12,14H2,1-3H3,(H,23,27)
InChIKeyIJUOTAIJZRBJDC-UHFFFAOYSA-N
MW420.94 g/mol
LogP2.80
Rot. Bonds8

About 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide

3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (PubChem CID 42527160) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
PubChem CID42527160
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(OC2CCN(Cc3c(C)nn(C)c3Cl)CC2)c1
InChIInChI=1S/C21H29ClN4O3/c1-15-19(20(22)25(2)24-15)14-26-10-7-17(8-11-26)29-18-6-4-5-16(13-18)21(27)23-9-12-28-3/h4-6,13,17H,7-12,14H2,1-3H3,(H,23,27)
InChIKeyIJUOTAIJZRBJDC-UHFFFAOYSA-N
XLogP2.80
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-4-methoxy-N-(2-methoxyethyl)benzamide
CID 26406468
3-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 42216218
3-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 26330254
3-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 72935386
N-(2-methoxyethyl)-3-[1-(1-phenoxypropan-2-yl)piperidin-4-yl]oxybenzamide
CID 23723255
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
3-(2-aminoethoxy)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10161188
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
3-[1-[2-(1H-imidazol-5-yl)acetyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 72839965
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905513
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-hydroxybenzamide;hydrochloride
CID 22322198
3-chloro-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25284964

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide (CID 42527160) is 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(OC2CCN(Cc3c(C)nn(C)c3Cl)CC2)c1.
What is the InChIKey of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
The InChIKey is IJUOTAIJZRBJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O3/c1-15-19(20(22)25(2)24-15)14-26-10-7-17(8-11-26)29-18-6-4-5-16(13-18)21(27)23-9-12-28-3/h4-6,13,17H,7-12,14H2,1-3H3,(H,23,27).
What are the key properties of 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide?
3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide has a molecular weight of 420.94 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42527160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).