N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

C29H30Cl2N4O2 — CID 174797164

About N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 174797164) has the molecular formula C29H30Cl2N4O2 and a molecular weight of 537.49 g/mol. Its IUPAC name is N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 174797164
• Molecular Formula: C29H30Cl2N4O2
• Molecular Weight: 537.49 g/mol
• Exact Mass: 536.17
• IUPAC Name: N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cc1cc(C(=O)NNCc2ccccc2)no1
• InChI: InChI=1S/C17H17Cl2N.C12H13N3O2/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-6,8,10,12,17,20H,7,9H2,1H3;2-7,13H,8H2,1H3,(H,14,16)/t12-,17-;/m0./s1
• InChIKey: LMBXZNTZVVOPIV-XHXSRVRCSA-N
• XLogP: 6.60
• TPSA: 79.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The IUPAC name of N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine (CID 174797164) is N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine.

What is the SMILES notation for N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The canonical SMILES for N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cc1cc(C(=O)NNCc2ccccc2)no1.

What is the InChIKey of N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

The InChIKey is LMBXZNTZVVOPIV-XHXSRVRCSA-N. The full InChI is InChI=1S/C17H17Cl2N.C12H13N3O2/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-6,8,10,12,17,20H,7,9H2,1H3;2-7,13H,8H2,1H3,(H,14,16)/t12-,17-;/m0./s1.

What are the key properties of N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine?

N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 537.49 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide;(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 174797164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).