2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone

C18H21N5O3 — CID 120670409

IUPAC2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C18H21N5O3/c1-12-2-4-13(5-3-12)17(19)18(24)22-9-8-14(11-22)21-16-7-6-15(10-20-16)23(25)26/h2-7,10,14,17H,8-9,11,19H2,1H3,(H,20,21)
InChIKeyPILGQMLPNZIBRV-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.01
Rot. Bonds5

About 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone

2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 120670409) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
PubChem CID120670409
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C(N)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1
InChIInChI=1S/C18H21N5O3/c1-12-2-4-13(5-3-12)17(19)18(24)22-9-8-14(11-22)21-16-7-6-15(10-20-16)23(25)26/h2-7,10,14,17H,8-9,11,19H2,1H3,(H,20,21)
InChIKeyPILGQMLPNZIBRV-UHFFFAOYSA-N
XLogP2.01
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
(1S)-1-(4-methylphenyl)-2-[(3S)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanol
CID 95901077
2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119890640
2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 119890665
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 120800868
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 95772893
[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119890597
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312840
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone (CID 120670409) is 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone is Cc1ccc(C(N)C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)cc1.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is PILGQMLPNZIBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-2-4-13(5-3-12)17(19)18(24)22-9-8-14(11-22)21-16-7-6-15(10-20-16)23(25)26/h2-7,10,14,17H,8-9,11,19H2,1H3,(H,20,21).
What are the key properties of 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone?
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 355.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 120670409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).