2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid

C12H18N4O4 — CID 107424948

IUPAC2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid
SMILESCc1ccnc(N(CCN(C)C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-9-4-5-13-12(11(9)16(19)20)15(8-10(17)18)7-6-14(2)3/h4-5H,6-8H2,1-3H3,(H,17,18)
InChIKeyUNLCKBPFGDTNEX-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.75
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid (PubChem CID 107424948) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid
PubChem CID107424948
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid
SMILESCc1ccnc(N(CCN(C)C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-9-4-5-13-12(11(9)16(19)20)15(8-10(17)18)7-6-14(2)3/h4-5H,6-8H2,1-3H3,(H,17,18)
InChIKeyUNLCKBPFGDTNEX-UHFFFAOYSA-N
XLogP0.75
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
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-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
2-methyl-1-[methyl-(4-methyl-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 78966791
2-[3-cyano-N-[2-(dimethylamino)ethyl]-2-nitroanilino]acetic acid
CID 107424848
2,2-dimethyl-N'-(4-methyl-3-nitro-2-pyridinyl)-N'-propylpropane-1,3-diamine
CID 79662279
2-[2-(dimethylamino)ethyl-(3-methyl-4-pyridinyl)amino]acetic acid
CID 107424784
2-[2-(dimethylamino)ethyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]acetic acid
CID 107424895
(4-methyl-3-nitro-2-pyridinyl)methanol
CID 119088266
N-[(6-amino-3-pyridinyl)methyl]-N,4-dimethyl-3-nitropyridin-2-amine
CID 75458616
2-[2-(dimethylamino)ethyl-(1,3-thiazol-2-yl)amino]acetic acid
CID 107424767
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
N-butyl-4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620261
N-(azetidin-3-yl)-N-ethyl-4-methyl-3-nitropyridin-2-amine
CID 66182623

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid (CID 107424948) is 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid is Cc1ccnc(N(CCN(C)C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid?
The InChIKey is UNLCKBPFGDTNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9-4-5-13-12(11(9)16(19)20)15(8-10(17)18)7-6-14(2)3/h4-5H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(4-methyl-3-nitro-2-pyridinyl)amino]acetic acid is sourced from PubChem (CID 107424948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).