2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide

C24H21Cl2N5O3 — CID 5172148

About 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide

2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide (PubChem CID 5172148) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
• PubChem CID: 5172148
• Molecular Formula: C24H21Cl2N5O3
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.10
• IUPAC Name: 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
• SMILES: COc1cc(C=NNC(=O)C(C)n2nnc3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H21Cl2N5O3/c1-15(31-21-6-4-3-5-20(21)28-30-31)24(32)29-27-13-16-8-10-22(23(12-16)33-2)34-14-17-7-9-18(25)19(26)11-17/h3-13,15H,14H2,1-2H3,(H,29,32)
• InChIKey: JGQYYXSVOYYJNC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?

The IUPAC name of 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide (CID 5172148) is 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide.

What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?

The canonical SMILES for 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide is COc1cc(C=NNC(=O)C(C)n2nnc3ccccc32)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?

The InChIKey is JGQYYXSVOYYJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-15(31-21-6-4-3-5-20(21)28-30-31)24(32)29-27-13-16-8-10-22(23(12-16)33-2)34-14-17-7-9-18(25)19(26)11-17/h3-13,15H,14H2,1-2H3,(H,29,32).

What are the key properties of 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide?

2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide has a molecular weight of 498.37 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 5172148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).