(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide

C24H24N4O6 — CID 126158308

IUPAC(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C24H24N4O6/c1-15-20(5-4-6-21(15)28(31)32)22-12-11-19(34-22)14-25-27-24(30)16(2)26-23(29)13-17-7-9-18(33-3)10-8-17/h4-12,14,16H,13H2,1-3H3,(H,26,29)(H,27,30)/b25-14-/t16-/m0/s1
InChIKeyITAHNICIMGXPEM-FTWDSPQQSA-N
MW464.48 g/mol
LogP3.37
Rot. Bonds9

About (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide

(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide (PubChem CID 126158308) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide
PubChem CID126158308
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide
SMILESCOc1ccc(CC(=O)N[C@@H](C)C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)cc1
InChIInChI=1S/C24H24N4O6/c1-15-20(5-4-6-21(15)28(31)32)22-12-11-19(34-22)14-25-27-24(30)16(2)26-23(29)13-17-7-9-18(33-3)10-8-17/h4-12,14,16H,13H2,1-3H3,(H,26,29)(H,27,30)/b25-14-/t16-/m0/s1
InChIKeyITAHNICIMGXPEM-FTWDSPQQSA-N
XLogP3.37
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2S)-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
CID 126166745
2-fluoro-N-[(2S)-1-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126164900
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058
(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126169513
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 3953884
2-(4-methoxyphenyl)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6897039
4-acetamido-N-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5236886
N-[(4-hydroxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3693405
2-fluoro-N-[2-[(2Z)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 126176600
N-[2-[2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3940374
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4034842
2-chloro-N-[1-[2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3506541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide (CID 126158308) is (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide is COc1ccc(CC(=O)N[C@@H](C)C(=O)N/N=C\c2ccc(-c3cccc([N+](=O)[O-])c3C)o2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide?
The InChIKey is ITAHNICIMGXPEM-FTWDSPQQSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-15-20(5-4-6-21(15)28(31)32)22-12-11-19(34-22)14-25-27-24(30)16(2)26-23(29)13-17-7-9-18(33-3)10-8-17/h4-12,14,16H,13H2,1-3H3,(H,26,29)(H,27,30)/b25-14-/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide?
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide has a molecular weight of 464.48 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]propanamide is sourced from PubChem (CID 126158308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).