(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide

C21H20ClN3O4 — CID 9103450

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
SMILESCc1ccc(CN(C)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)o1
InChIInChI=1S/C21H20ClN3O4/c1-14-8-10-17(29-14)13-24(2)20(15-6-4-3-5-7-15)21(26)23-19-11-9-16(25(27)28)12-18(19)22/h3-12,20H,13H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyKSQZSWMDVDELJS-FQEVSTJZSA-N
MW413.86 g/mol
LogP4.96
Rot. Bonds7

About (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide (PubChem CID 9103450) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
PubChem CID9103450
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
SMILESCc1ccc(CN(C)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)o1
InChIInChI=1S/C21H20ClN3O4/c1-14-8-10-17(29-14)13-24(2)20(15-6-4-3-5-7-15)21(26)23-19-11-9-16(25(27)28)12-18(19)22/h3-12,20H,13H2,1-2H3,(H,23,26)/t20-/m0/s1
InChIKeyKSQZSWMDVDELJS-FQEVSTJZSA-N
XLogP4.96
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.96
H-Bond Donors ≤ 51
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

(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetohydrazide
CID 63573476
N-(3-acetylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 17453268
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 42963264
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
CID 7958084
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 46538590

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide (CID 9103450) is (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide is Cc1ccc(CN(C)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)o1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide?
The InChIKey is KSQZSWMDVDELJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-14-8-10-17(29-14)13-24(2)20(15-6-4-3-5-7-15)21(26)23-19-11-9-16(25(27)28)12-18(19)22/h3-12,20H,13H2,1-2H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide has a molecular weight of 413.86 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide is sourced from PubChem (CID 9103450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).