N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide

C14H16N4O3 — CID 103141877

IUPACN-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
SMILESCCNC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H16N4O3/c1-2-16-14(19)6-8-17-12-3-4-13(18(20)21)10-5-7-15-9-11(10)12/h3-5,7,9,17H,2,6,8H2,1H3,(H,16,19)
InChIKeyLEALHFVWNADCLN-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.08
Rot. Bonds6

About N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide

N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide (PubChem CID 103141877) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
PubChem CID103141877
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
SMILESCCNC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H16N4O3/c1-2-16-14(19)6-8-17-12-3-4-13(18(20)21)10-5-7-15-9-11(10)12/h3-5,7,9,17H,2,6,8H2,1H3,(H,16,19)
InChIKeyLEALHFVWNADCLN-UHFFFAOYSA-N
XLogP2.08
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.08
H-Bond Donors ≤ 52
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-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide?
The IUPAC name of N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide (CID 103141877) is N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide.
What is the SMILES notation for N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide?
The canonical SMILES for N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide is CCNC(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide?
The InChIKey is LEALHFVWNADCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-16-14(19)6-8-17-12-3-4-13(18(20)21)10-5-7-15-9-11(10)12/h3-5,7,9,17H,2,6,8H2,1H3,(H,16,19).
What are the key properties of N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide?
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide has a molecular weight of 288.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide is sourced from PubChem (CID 103141877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).