2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride

C23H26Cl3N3O3 — CID 10345823

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride (PubChem CID 10345823) has the molecular formula C23H26Cl3N3O3 and a molecular weight of 498.84 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
• PubChem CID: 10345823
• Molecular Formula: C23H26Cl3N3O3
• Molecular Weight: 498.84 g/mol
• Exact Mass: 497.10
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride
• SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cc([N+](=O)[O-])ccc2CC[C@@H]1N1CCCC1.Cl
• InChI: InChI=1S/C23H25Cl2N3O3.ClH/c1-26(22(29)13-15-4-8-19(24)20(25)12-15)23-18-14-17(28(30)31)7-5-16(18)6-9-21(23)27-10-2-3-11-27;/h4-5,7-8,12,14,21,23H,2-3,6,9-11,13H2,1H3;1H/t21-,23-;/m0./s1
• InChIKey: BGFRWYAXWSOSOV-IUQUCOCYSA-N
• XLogP: 5.48
• TPSA: 66.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.84
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride (CID 10345823) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1c2cc([N+](=O)[O-])ccc2CC[C@@H]1N1CCCC1.Cl.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride?

The InChIKey is BGFRWYAXWSOSOV-IUQUCOCYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3.ClH/c1-26(22(29)13-15-4-8-19(24)20(25)12-15)23-18-14-17(28(30)31)7-5-16(18)6-9-21(23)27-10-2-3-11-27;/h4-5,7-8,12,14,21,23H,2-3,6,9-11,13H2,1H3;1H/t21-,23-;/m0./s1.

What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride?

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride has a molecular weight of 498.84 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-7-nitro-2-pyrrolidin-1-yl-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10345823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).