N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

C20H22N4O5 — CID 137231638

IUPACN-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H22N4O5/c1-3-13(2)18(22-19(26)14-7-5-4-6-8-14)20(27)23-21-12-15-11-16(24(28)29)9-10-17(15)25/h4-13,18,25H,3H2,1-2H3,(H,22,26)(H,23,27)/t13-,18+/m1/s1
InChIKeyZQOFIJVYJWVGFD-ACJLOTCBSA-N
MW398.42 g/mol
LogP2.60
Rot. Bonds8

About N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 137231638) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID137231638
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C20H22N4O5/c1-3-13(2)18(22-19(26)14-7-5-4-6-8-14)20(27)23-21-12-15-11-16(24(28)29)9-10-17(15)25/h4-13,18,25H,3H2,1-2H3,(H,22,26)(H,23,27)/t13-,18+/m1/s1
InChIKeyZQOFIJVYJWVGFD-ACJLOTCBSA-N
XLogP2.60
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

N-[(2S)-1-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 135479231
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
(2R)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)propanamide
CID 135682567
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135683234
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanamide
CID 135679122
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 4927415
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 3098486
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
N-[(2R,3R)-3-methyl-1-oxo-1-[2-[(3-phenoxyphenyl)methylidene]hydrazinyl]pentan-2-yl]benzamide
CID 129439276
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
methyl N-[(2-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 3681346
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide (CID 137231638) is N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is ZQOFIJVYJWVGFD-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-3-13(2)18(22-19(26)14-7-5-4-6-8-14)20(27)23-21-12-15-11-16(24(28)29)9-10-17(15)25/h4-13,18,25H,3H2,1-2H3,(H,22,26)(H,23,27)/t13-,18+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 398.42 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 137231638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).