(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide

C22H21N3O5 — CID 7275614

IUPAC(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1O[C@H](C)C(=O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C22H21N3O5/c1-14-8-9-17(25(27)28)12-19(14)21-11-10-18(30-21)13-23-24-22(26)16(3)29-20-7-5-4-6-15(20)2/h4-13,16H,1-3H3,(H,24,26)/b23-13-/t16-/m1/s1
InChIKeyHJHKKSJORARSRY-GEWRUKCFSA-N
MW407.43 g/mol
LogP4.39
Rot. Bonds7

About (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide

(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide (PubChem CID 7275614) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide
PubChem CID7275614
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide
SMILESCc1ccccc1O[C@H](C)C(=O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1
InChIInChI=1S/C22H21N3O5/c1-14-8-9-17(25(27)28)12-19(14)21-11-10-18(30-21)13-23-24-22(26)16(3)29-20-7-5-4-6-15(20)2/h4-13,16H,1-3H3,(H,24,26)/b23-13-/t16-/m1/s1
InChIKeyHJHKKSJORARSRY-GEWRUKCFSA-N
XLogP4.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxy-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6298177
3-acetamido-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 6293347
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211166
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
N-[(2R)-3-methyl-1-[(2E)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 6871847
2-chloro-N-[(2R)-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 126174761
N-[(E)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 6876252
N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 5455678
2-fluoro-N-[(2R)-3-methyl-1-[(2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 126172434
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide (CID 7275614) is (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide is Cc1ccccc1O[C@H](C)C(=O)N/N=C\c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1.
What is the InChIKey of (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide?
The InChIKey is HJHKKSJORARSRY-GEWRUKCFSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-8-9-17(25(27)28)12-19(14)21-11-10-18(30-21)13-23-24-22(26)16(3)29-20-7-5-4-6-15(20)2/h4-13,16H,1-3H3,(H,24,26)/b23-13-/t16-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide?
(2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide has a molecular weight of 407.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2-methylphenoxy)propanamide is sourced from PubChem (CID 7275614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).