3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide

C28H35N3O5 — CID 157262453

About 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide (PubChem CID 157262453) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
• PubChem CID: 157262453
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide
• SMILES: O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1CCCC[C@H]1CC1CCCN(c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C28H35N3O5/c32-28(14-8-20-7-13-26-27(17-20)36-19-35-26)29-25-6-2-1-5-22(25)16-21-4-3-15-30(18-21)23-9-11-24(12-10-23)31(33)34/h7,9-13,17,21-22,25H,1-6,8,14-16,18-19H2,(H,29,32)/t21?,22-,25+/m0/s1
• InChIKey: AXPRICDHEDKAAS-UALOAUQUSA-N
• XLogP: 5.24
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide (CID 157262453) is 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1CCCC[C@H]1CC1CCCN(c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide?

The InChIKey is AXPRICDHEDKAAS-UALOAUQUSA-N. The full InChI is InChI=1S/C28H35N3O5/c32-28(14-8-20-7-13-26-27(17-20)36-19-35-26)29-25-6-2-1-5-22(25)16-21-4-3-15-30(18-21)23-9-11-24(12-10-23)31(33)34/h7,9-13,17,21-22,25H,1-6,8,14-16,18-19H2,(H,29,32)/t21?,22-,25+/m0/s1.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide?

3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide has a molecular weight of 493.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[(1R,2S)-2-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]cyclohexyl]propanamide is sourced from PubChem (CID 157262453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).