1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one

C18H20N4O3 — CID 133388784

IUPAC1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
SMILESCc1ccc([N+](=O)[O-])c(NCCCC(=O)N2Cc3ccccc3C2)n1
InChIInChI=1S/C18H20N4O3/c1-13-8-9-16(22(24)25)18(20-13)19-10-4-7-17(23)21-11-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9H,4,7,10-12H2,1H3,(H,19,20)
InChIKeyIYRRESAFJBSCDY-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.03
Rot. Bonds6

About 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one

1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one (PubChem CID 133388784) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
PubChem CID133388784
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one
SMILESCc1ccc([N+](=O)[O-])c(NCCCC(=O)N2Cc3ccccc3C2)n1
InChIInChI=1S/C18H20N4O3/c1-13-8-9-16(22(24)25)18(20-13)19-10-4-7-17(23)21-11-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9H,4,7,10-12H2,1H3,(H,19,20)
InChIKeyIYRRESAFJBSCDY-UHFFFAOYSA-N
XLogP3.03
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
6-methyl-3-nitro-N-(3-pyrazol-1-ylpropyl)pyridin-2-amine
CID 115714662
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
2-[(6-methyl-3-nitro-2-pyridinyl)amino]-1-phenylethanol
CID 81138787
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-3-nitropyridin-2-amine
CID 103779538
6-methyl-N-(2-methyl-2-phenylpropyl)-3-nitropyridin-2-amine
CID 81140719
N-(2,3-dihydro-1H-inden-2-yl)-6-methyl-3-nitropyridin-2-amine
CID 104695781
formic acid;N-(2-methoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 175490837
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206
4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid
CID 146560512
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one?
The IUPAC name of 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one (CID 133388784) is 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one.
What is the SMILES notation for 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one?
The canonical SMILES for 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one is Cc1ccc([N+](=O)[O-])c(NCCCC(=O)N2Cc3ccccc3C2)n1.
What is the InChIKey of 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one?
The InChIKey is IYRRESAFJBSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-13-8-9-16(22(24)25)18(20-13)19-10-4-7-17(23)21-11-14-5-2-3-6-15(14)12-21/h2-3,5-6,8-9H,4,7,10-12H2,1H3,(H,19,20).
What are the key properties of 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one?
1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one has a molecular weight of 340.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroisoindol-2-yl)-4-[(6-methyl-3-nitro-2-pyridinyl)amino]butan-1-one is sourced from PubChem (CID 133388784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).