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

C30H43N7O6 — CID 160663916

IUPACN-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H28N4O3.C12H15N3O3/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;1-9(16)13-10-6-7-14(8-10)11-2-4-12(5-3-11)15(17)18/h6-9,18H,4-5,10-14H2,1-3H3;2-5,10H,6-8H2,1H3,(H,13,16)/t18-;10-/m11/s1
InChIKeyRMARGTYHPUOADA-YEXLWCPGSA-N
MW597.72 g/mol
LogP3.67
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 160663916) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
PubChem CID160663916
Molecular FormulaC30H43N7O6
Molecular Weight597.72 g/mol
Exact Mass597.33
IUPAC NameN-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C18H28N4O3.C12H15N3O3/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;1-9(16)13-10-6-7-14(8-10)11-2-4-12(5-3-11)15(17)18/h6-9,18H,4-5,10-14H2,1-3H3;2-5,10H,6-8H2,1H3,(H,13,16)/t18-;10-/m11/s1
InChIKeyRMARGTYHPUOADA-YEXLWCPGSA-N
XLogP3.67
TPSA145.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide (CID 160663916) is N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.CCN(CC)CCN(C(C)=O)[C@@H]1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is RMARGTYHPUOADA-YEXLWCPGSA-N. The full InChI is InChI=1S/C18H28N4O3.C12H15N3O3/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;1-9(16)13-10-6-7-14(8-10)11-2-4-12(5-3-11)15(17)18/h6-9,18H,4-5,10-14H2,1-3H3;2-5,10H,6-8H2,1H3,(H,13,16)/t18-;10-/m11/s1.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide?
N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 597.72 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 160663916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).