N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide

C16H20N4O3 — CID 18084821

IUPACN,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCCN(CC)C(=O)CN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H20N4O3/c1-4-19(5-2)16(21)11-18(3)14-6-7-15(20(22)23)13-10-17-9-8-12(13)14/h6-10H,4-5,11H2,1-3H3
InChIKeyNDEZXZWOSHBWTG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.45
Rot. Bonds6

About N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide

N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide (PubChem CID 18084821) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
PubChem CID18084821
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
SMILESCCN(CC)C(=O)CN(C)c1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C16H20N4O3/c1-4-19(5-2)16(21)11-18(3)14-6-7-15(20(22)23)13-10-17-9-8-12(13)14/h6-10H,4-5,11H2,1-3H3
InChIKeyNDEZXZWOSHBWTG-UHFFFAOYSA-N
XLogP2.45
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
CID 61233836
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
N-methyl-8-nitro-N-(pyrrolidin-2-ylmethyl)isoquinolin-5-amine
CID 106618745
2-[(8-aminoisoquinolin-5-yl)-methylamino]-N,N-dimethylacetamide
CID 43448835
2-(8-nitroisoquinolin-5-yl)pentan-3-ol
CID 55222309
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide?
The IUPAC name of N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide (CID 18084821) is N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide?
The canonical SMILES for N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide is CCN(CC)C(=O)CN(C)c1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide?
The InChIKey is NDEZXZWOSHBWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-19(5-2)16(21)11-18(3)14-6-7-15(20(22)23)13-10-17-9-8-12(13)14/h6-10H,4-5,11H2,1-3H3.
What are the key properties of N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide?
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide is sourced from PubChem (CID 18084821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).