N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide

C20H20N4O3 — CID 133437017

IUPACN-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
SMILESCc1cc(NCCC(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C20H20N4O3/c1-14-12-17(16-8-5-9-18(24(26)27)20(16)23-14)21-11-10-19(25)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,21,23)(H,22,25)
InChIKeyWQWVTLZLWBPNAZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.57
Rot. Bonds7

About N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide

N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide (PubChem CID 133437017) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
PubChem CID133437017
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
SMILESCc1cc(NCCC(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C20H20N4O3/c1-14-12-17(16-8-5-9-18(24(26)27)20(16)23-14)21-11-10-19(25)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,21,23)(H,22,25)
InChIKeyWQWVTLZLWBPNAZ-UHFFFAOYSA-N
XLogP3.57
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.57
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

[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
N-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133436969
N-methyl-2-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]benzenesulfonamide
CID 133437263
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
N-(4-methoxy-2,2-dimethylbutyl)-2-methyl-8-nitroquinolin-4-amine
CID 133459651
2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-8-nitroquinolin-4-amine
CID 133437241
1-(2,6-difluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133437468
N-[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 133436851
1-(4-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436636
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide?
The IUPAC name of N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide (CID 133437017) is N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide.
What is the SMILES notation for N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide?
The canonical SMILES for N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide is Cc1cc(NCCC(=O)NCc2ccccc2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide?
The InChIKey is WQWVTLZLWBPNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-12-17(16-8-5-9-18(24(26)27)20(16)23-14)21-11-10-19(25)22-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13H2,1H3,(H,21,23)(H,22,25).
What are the key properties of N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide?
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide has a molecular weight of 364.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide is sourced from PubChem (CID 133437017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).