4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

C20H22Cl3N5O4 — CID 17293077

About 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride

4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (PubChem CID 17293077) has the molecular formula C20H22Cl3N5O4 and a molecular weight of 502.79 g/mol. Its IUPAC name is 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
• PubChem CID: 17293077
• Molecular Formula: C20H22Cl3N5O4
• Molecular Weight: 502.79 g/mol
• Exact Mass: 501.07
• IUPAC Name: 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
• SMILES: COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccccc1Cl.Cl
• InChI: InChI=1S/C20H21Cl2N5O4.ClH/c1-29-16-9-12(10-24-6-7-25-20(28)17-19(23)27-31-26-17)8-15(22)18(16)30-11-13-4-2-3-5-14(13)21;/h2-5,8-9,24H,6-7,10-11H2,1H3,(H2,23,27)(H,25,28);1H
• InChIKey: GXNOONPQSIBIKN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.79
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?

The IUPAC name of 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride (CID 17293077) is 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride.

What is the SMILES notation for 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?

The canonical SMILES for 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is COc1cc(CNCCNC(=O)c2nonc2N)cc(Cl)c1OCc1ccccc1Cl.Cl.

What is the InChIKey of 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?

The InChIKey is GXNOONPQSIBIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O4.ClH/c1-29-16-9-12(10-24-6-7-25-20(28)17-19(23)27-31-26-17)8-15(22)18(16)30-11-13-4-2-3-5-14(13)21;/h2-5,8-9,24H,6-7,10-11H2,1H3,(H2,23,27)(H,25,28);1H.

What are the key properties of 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride?

4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride has a molecular weight of 502.79 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 17293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).