2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride

C14H23Cl2N5O3 — CID 119890640

IUPAC2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl.Cl
InChIInChI=1S/C14H21N5O3.2ClH/c1-10(7-15-2)14(20)18-6-5-11(9-18)17-13-4-3-12(8-16-13)19(21)22;;/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,16,17);2*1H
InChIKeyYXZKIOZCDMCFDX-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.70
Rot. Bonds6

About 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride

2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 119890640) has the molecular formula C14H23Cl2N5O3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
PubChem CID119890640
Molecular FormulaC14H23Cl2N5O3
Molecular Weight380.28 g/mol
Exact Mass379.12
IUPAC Name2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCNCC(C)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl.Cl
InChIInChI=1S/C14H21N5O3.2ClH/c1-10(7-15-2)14(20)18-6-5-11(9-18)17-13-4-3-12(8-16-13)19(21)22;;/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,16,17);2*1H
InChIKeyYXZKIOZCDMCFDX-UHFFFAOYSA-N
XLogP1.70
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 51.70
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'}

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Related Compounds

2-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;hydrochloride
CID 120704609
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 120670408
2-amino-2-(4-methylphenyl)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 120670409
2-(2-methoxyethylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 119890665
(3-amino-2-bicyclo[2.2.1]heptanyl)-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890619
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 120800868
N-methyl-2-[4-[(5-nitro-2-pyridinyl)amino]piperidin-1-yl]acetamide
CID 32884003
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]ethanone
CID 95772893
N-(2-fluorophenyl)-3-[(5-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxamide
CID 67293608
[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119890597
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890627
morpholin-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119890658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride (CID 119890640) is 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride is CNCC(C)C(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)C1.Cl.Cl.
What is the InChIKey of 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is YXZKIOZCDMCFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3.2ClH/c1-10(7-15-2)14(20)18-6-5-11(9-18)17-13-4-3-12(8-16-13)19(21)22;;/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,16,17);2*1H.
What are the key properties of 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 380.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(methylamino)-1-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119890640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).