N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene

C32H38Cl2N4O2S — CID 143752405

About N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene

N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene (PubChem CID 143752405) has the molecular formula C32H38Cl2N4O2S and a molecular weight of 613.66 g/mol. Its IUPAC name is N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene.

Molecular Properties

• Compound Name: N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
• PubChem CID: 143752405
• Molecular Formula: C32H38Cl2N4O2S
• Molecular Weight: 613.66 g/mol
• Exact Mass: 612.21
• IUPAC Name: N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene
• SMILES: Cc1ccccc1.Cc1csc(CN(C)C)n1.O=Cc1cccc(C(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1
• InChI: InChI=1S/C18H18Cl2N2O2.C7H12N2S.C7H8/c19-16-8-14(9-17(20)10-16)11-21-5-2-6-22-18(24)15-4-1-3-13(7-15)12-23;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h1,3-4,7-10,12,21H,2,5-6,11H2,(H,22,24);5H,4H2,1-3H3;2-6H,1H3
• InChIKey: SQBGAZKJMBULTO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The IUPAC name of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene (CID 143752405) is N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene.

What is the SMILES notation for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The canonical SMILES for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene is Cc1ccccc1.Cc1csc(CN(C)C)n1.O=Cc1cccc(C(=O)NCCCNCc2cc(Cl)cc(Cl)c2)c1.

What is the InChIKey of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

The InChIKey is SQBGAZKJMBULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2.C7H12N2S.C7H8/c19-16-8-14(9-17(20)10-16)11-21-5-2-6-22-18(24)15-4-1-3-13(7-15)12-23;1-6-5-10-7(8-6)4-9(2)3;1-7-5-3-2-4-6-7/h1,3-4,7-10,12,21H,2,5-6,11H2,(H,22,24);5H,4H2,1-3H3;2-6H,1H3.

What are the key properties of N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene?

N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene has a molecular weight of 613.66 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,5-dichlorophenyl)methylamino]propyl]-3-formylbenzamide;N,N-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)methanamine;toluene is sourced from PubChem (CID 143752405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).