N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide

C22H21FN4O4 — CID 41454568

IUPACN-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C22H21FN4O4/c1-26(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-24-21(28)22(29)25-15-10-11-18(23)19(12-15)27(30)31/h3-12,20H,13H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyRYLLLUGJXUEGBO-FQEVSTJZSA-N
MW424.43 g/mol
LogP3.24
Rot. Bonds6

About N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide

N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide (PubChem CID 41454568) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
PubChem CID41454568
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC NameN-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc12
InChIInChI=1S/C22H21FN4O4/c1-26(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-24-21(28)22(29)25-15-10-11-18(23)19(12-15)27(30)31/h3-12,20H,13H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1
InChIKeyRYLLLUGJXUEGBO-FQEVSTJZSA-N
XLogP3.24
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(2-nitrophenyl)oxamide
CID 41454643
N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
CID 41454116
N'-(3-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454514
N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454579
N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 41454681
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 90490965
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N'-(4-ethyl-3-nitrophenyl)-N-(2-naphthalen-1-ylethyl)oxamide
CID 86997125
1-[(1R)-1-naphthalen-1-ylethyl]-3-(8-nitronaphthalen-2-yl)urea
CID 56990515
N-ethyl-2-(4-fluoro-3-nitroanilino)-N-naphthalen-1-ylacetamide
CID 4214944
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(4-methyl-2-nitrophenyl)oxamide
CID 90491001
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]naphthalene-1-carboxamide
CID 8701456

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide (CID 41454568) is N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide is CN(C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc12.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
The InChIKey is RYLLLUGJXUEGBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-26(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-24-21(28)22(29)25-15-10-11-18(23)19(12-15)27(30)31/h3-12,20H,13H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide?
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide has a molecular weight of 424.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide is sourced from PubChem (CID 41454568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).