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

C20H27ClN4O3 — CID 25294616

IUPAC3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3cnn(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O3/c1-24-13-15(12-23-24)14-25-8-5-17(6-9-25)28-19-4-3-16(11-18(19)21)20(26)22-7-10-27-2/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,22,26)
InChIKeyBLDKYLDQQHRXCZ-UHFFFAOYSA-N
MW406.91 g/mol
LogP2.49
Rot. Bonds8

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

3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide (PubChem CID 25294616) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide
PubChem CID25294616
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN(Cc3cnn(C)c3)CC2)c(Cl)c1
InChIInChI=1S/C20H27ClN4O3/c1-24-13-15(12-23-24)14-25-8-5-17(6-9-25)28-19-4-3-16(11-18(19)21)20(26)22-7-10-27-2/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,22,26)
InChIKeyBLDKYLDQQHRXCZ-UHFFFAOYSA-N
XLogP2.49
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide (CID 25294616) is 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide is COCCNC(=O)c1ccc(OC2CCN(Cc3cnn(C)c3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide?
The InChIKey is BLDKYLDQQHRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-24-13-15(12-23-24)14-25-8-5-17(6-9-25)28-19-4-3-16(11-18(19)21)20(26)22-7-10-27-2/h3-4,11-13,17H,5-10,14H2,1-2H3,(H,22,26).
What are the key properties of 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide?
3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide has a molecular weight of 406.91 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-4-[1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 25294616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).