5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide

C21H24ClN3O3 — CID 139033549

IUPAC5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide
SMILES[H]/N=C(\Cc1cccc(OC)c1)NC(=O)c1cc(Cl)ccc1OC1CCNCC1
InChIInChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-13-15(22)5-6-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyASGVJWYYPPACHP-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.43
Rot. Bonds6

About 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide

5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide (PubChem CID 139033549) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide
PubChem CID139033549
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide
SMILES[H]/N=C(\Cc1cccc(OC)c1)NC(=O)c1cc(Cl)ccc1OC1CCNCC1
InChIInChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-13-15(22)5-6-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26)
InChIKeyASGVJWYYPPACHP-UHFFFAOYSA-N
XLogP3.43
TPSA83.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide?
The IUPAC name of 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide (CID 139033549) is 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide.
What is the SMILES notation for 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide?
The canonical SMILES for 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide is [H]/N=C(\Cc1cccc(OC)c1)NC(=O)c1cc(Cl)ccc1OC1CCNCC1.
What is the InChIKey of 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide?
The InChIKey is ASGVJWYYPPACHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-13-15(22)5-6-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26).
What are the key properties of 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide?
5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide has a molecular weight of 401.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxybenzamide is sourced from PubChem (CID 139033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).