(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide

C23H28N4O5 — CID 126016762

IUPAC(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-15(2)11-20(25-21(28)14-32-22-16(3)7-5-8-17(22)4)23(29)26-24-13-18-9-6-10-19(12-18)27(30)31/h5-10,12-13,15,20H,11,14H2,1-4H3,(H,25,28)(H,26,29)/b24-13-/t20-/m1/s1
InChIKeyALKJRRKBZGTZNR-GEUHTFEZSA-N
MW440.50 g/mol
LogP3.27
Rot. Bonds10

About (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide

(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide (PubChem CID 126016762) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
PubChem CID126016762
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-15(2)11-20(25-21(28)14-32-22-16(3)7-5-8-17(22)4)23(29)26-24-13-18-9-6-10-19(12-18)27(30)31/h5-10,12-13,15,20H,11,14H2,1-4H3,(H,25,28)(H,26,29)/b24-13-/t20-/m1/s1
InChIKeyALKJRRKBZGTZNR-GEUHTFEZSA-N
XLogP3.27
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
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

(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pentanamide
CID 126018996
(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylpentanamide
CID 126019114
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-[(Z)-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methylpentanamide
CID 126026562
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126017278
(2S)-N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methylpentanamide
CID 126024842
(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 5410900
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
2-(2,5-dimethylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6898857
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide?
The IUPAC name of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide (CID 126016762) is (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide.
What is the SMILES notation for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide?
The canonical SMILES for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide is Cc1cccc(C)c1OCC(=O)N[C@H](CC(C)C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide?
The InChIKey is ALKJRRKBZGTZNR-GEUHTFEZSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15(2)11-20(25-21(28)14-32-22-16(3)7-5-8-17(22)4)23(29)26-24-13-18-9-6-10-19(12-18)27(30)31/h5-10,12-13,15,20H,11,14H2,1-4H3,(H,25,28)(H,26,29)/b24-13-/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide?
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide has a molecular weight of 440.50 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide is sourced from PubChem (CID 126016762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).