N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide

C36H58N8O4 — CID 158085053

About N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide

N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 158085053) has the molecular formula C36H58N8O4 and a molecular weight of 666.91 g/mol. Its IUPAC name is N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 158085053
• Molecular Formula: C36H58N8O4
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.46
• IUPAC Name: N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
• SMILES: CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc(N)cc2)C1.CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
• InChI: InChI=1S/C18H28N4O3.C18H30N4O/c1-4-19(5-2)12-13-21(15(3)23)18-10-11-20(14-18)16-6-8-17(9-7-16)22(24)25;1-4-20(5-2)12-13-22(15(3)23)18-10-11-21(14-18)17-8-6-16(19)7-9-17/h6-9,18H,4-5,10-14H2,1-3H3;6-9,18H,4-5,10-14,19H2,1-3H3/t2*18-/m11/s1
• InChIKey: FNKKXOUMBDELLS-BJRQBULFSA-N
• XLogP: 4.40
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (CID 158085053) is N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc(N)cc2)C1.CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.

What is the InChIKey of N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?

The InChIKey is FNKKXOUMBDELLS-BJRQBULFSA-N. The full InChI is InChI=1S/C18H28N4O3.C18H30N4O/c1-4-19(5-2)12-13-21(15(3)23)18-10-11-20(14-18)16-6-8-17(9-7-16)22(24)25;1-4-20(5-2)12-13-22(15(3)23)18-10-11-21(14-18)17-8-6-16(19)7-9-17/h6-9,18H,4-5,10-14H2,1-3H3;6-9,18H,4-5,10-14,19H2,1-3H3/t2*18-/m11/s1.

What are the key properties of N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?

N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 666.91 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 158085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).