N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide

C20H19N3O4 — CID 52530325

IUPACN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-14(15-6-5-7-16(12-15)23(26)27)21(2)20(25)13-22-11-10-19(24)17-8-3-4-9-18(17)22/h3-12,14H,13H2,1-2H3/t14-/m0/s1
InChIKeyZRVOSGIKUTXHTO-AWEZNQCLSA-N
MW365.39 g/mol
LogP3.13
Rot. Bonds5

About N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide (PubChem CID 52530325) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
PubChem CID52530325
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-14(15-6-5-7-16(12-15)23(26)27)21(2)20(25)13-22-11-10-19(24)17-8-3-4-9-18(17)22/h3-12,14H,13H2,1-2H3/t14-/m0/s1
InChIKeyZRVOSGIKUTXHTO-AWEZNQCLSA-N
XLogP3.13
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.13
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

N-methyl-2-(4-oxoquinolin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 97314243
N-methyl-2-(4-oxoquinolin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 94815036
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 55408358
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide?
The IUPAC name of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide (CID 52530325) is N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide?
The canonical SMILES for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)Cn1ccc(=O)c2ccccc21.
What is the InChIKey of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide?
The InChIKey is ZRVOSGIKUTXHTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-14(15-6-5-7-16(12-15)23(26)27)21(2)20(25)13-22-11-10-19(24)17-8-3-4-9-18(17)22/h3-12,14H,13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide?
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide has a molecular weight of 365.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide is sourced from PubChem (CID 52530325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).