N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide

C21H21N3O4 — CID 8755838

IUPACN-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN[C@@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyLFXSPCAHJLNBSD-NRFANRHFSA-N
MW379.42 g/mol
LogP4.12
Rot. Bonds7

About N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide

N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide (PubChem CID 8755838) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
PubChem CID8755838
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)CN[C@@H](c2ccccc2)c2ccco2)c1C
InChIInChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyLFXSPCAHJLNBSD-NRFANRHFSA-N
XLogP4.12
TPSA97.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.12
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

N-(2,3-dimethyl-6-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 8710728
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755839
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864
N-(2,6-dichlorophenyl)-2-[[(R)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8696128
benzhydryl-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8548634
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8710365
N-(2,4-dimethylphenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8696064
N-(2,3-dimethyl-6-nitrophenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8710505
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710504
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(R)-furan-2-yl(phenyl)methyl]amino]-N-methylacetamide
CID 8756094
2-[[(S)-furan-2-yl(phenyl)methyl]amino]-N-(3-methylbutyl)acetamide
CID 8755034

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide?
The IUPAC name of N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide (CID 8755838) is N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide?
The canonical SMILES for N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide is Cc1ccc([N+](=O)[O-])c(NC(=O)CN[C@@H](c2ccccc2)c2ccco2)c1C.
What is the InChIKey of N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide?
The InChIKey is LFXSPCAHJLNBSD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-10-11-17(24(26)27)20(15(14)2)23-19(25)13-22-21(18-9-6-12-28-18)16-7-4-3-5-8-16/h3-12,21-22H,13H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide?
N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide has a molecular weight of 379.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-6-nitrophenyl)-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide is sourced from PubChem (CID 8755838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).