(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide

C22H21N3O6 — CID 135955331

IUPAC(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@@H](C)C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C22H21N3O6/c1-13(15-4-5-17-11-18(30-2)7-6-16(17)10-15)22(27)24-23-12-14-8-19(25(28)29)21(26)20(9-14)31-3/h4-13,26H,1-3H3,(H,24,27)/b23-12-/t13-/m1/s1
InChIKeySEXQSXIQJFHSSN-OTTIKCOKSA-N
MW423.43 g/mol
LogP3.72
Rot. Bonds7

About (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide

(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide (PubChem CID 135955331) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
PubChem CID135955331
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@@H](C)C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)ccc2c1
InChIInChI=1S/C22H21N3O6/c1-13(15-4-5-17-11-18(30-2)7-6-16(17)10-15)22(27)24-23-12-14-8-19(25(28)29)21(26)20(9-14)31-3/h4-13,26H,1-3H3,(H,24,27)/b23-12-/t13-/m1/s1
InChIKeySEXQSXIQJFHSSN-OTTIKCOKSA-N
XLogP3.72
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(2S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678290
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678405
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-propan-2-yloxamide
CID 135813833
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 29039173
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 17389126
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136754590
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 136662783
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784734
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
2-(2,4-dichlorophenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 5003322

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The IUPAC name of (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide (CID 135955331) is (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide is COc1ccc2cc([C@@H](C)C(=O)N/N=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)ccc2c1.
What is the InChIKey of (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The InChIKey is SEXQSXIQJFHSSN-OTTIKCOKSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13(15-4-5-17-11-18(30-2)7-6-16(17)10-15)22(27)24-23-12-14-8-19(25(28)29)21(26)20(9-14)31-3/h4-13,26H,1-3H3,(H,24,27)/b23-12-/t13-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide has a molecular weight of 423.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide is sourced from PubChem (CID 135955331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).