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

C22H31ClN4O3 — CID 25454296

IUPAC3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN([C@@H](C)CCn3cccn3)CC2)c(Cl)c1
InChIInChI=1S/C22H31ClN4O3/c1-17(6-14-27-11-3-9-25-27)26-12-7-19(8-13-26)30-21-5-4-18(16-20(21)23)22(28)24-10-15-29-2/h3-5,9,11,16-17,19H,6-8,10,12-15H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyGVVVCBVFBFVWOW-KRWDZBQOSA-N
MW434.97 g/mol
LogP3.23
Rot. Bonds10

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

3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 25454296) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID25454296
Molecular FormulaC22H31ClN4O3
Molecular Weight434.97 g/mol
Exact Mass434.21
IUPAC Name3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide
SMILESCOCCNC(=O)c1ccc(OC2CCN([C@@H](C)CCn3cccn3)CC2)c(Cl)c1
InChIInChI=1S/C22H31ClN4O3/c1-17(6-14-27-11-3-9-25-27)26-12-7-19(8-13-26)30-21-5-4-18(16-20(21)23)22(28)24-10-15-29-2/h3-5,9,11,16-17,19H,6-8,10,12-15H2,1-2H3,(H,24,28)/t17-/m0/s1
InChIKeyGVVVCBVFBFVWOW-KRWDZBQOSA-N
XLogP3.23
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.23
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-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide (CID 25454296) is 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide is COCCNC(=O)c1ccc(OC2CCN([C@@H](C)CCn3cccn3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is GVVVCBVFBFVWOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31ClN4O3/c1-17(6-14-27-11-3-9-25-27)26-12-7-19(8-13-26)30-21-5-4-18(16-20(21)23)22(28)24-10-15-29-2/h3-5,9,11,16-17,19H,6-8,10,12-15H2,1-2H3,(H,24,28)/t17-/m0/s1.
What are the key properties of 3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide?
3-chloro-N-(2-methoxyethyl)-4-[1-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 434.97 g/mol, XLogP of 3.23, 10 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-[(2S)-4-pyrazol-1-ylbutan-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 25454296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).