(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

C21H25N3O5 — CID 7039460

IUPAC(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(O[C@H](C)C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O5/c1-3-4-7-14-28-18-10-12-19(13-11-18)29-16(2)21(25)23-22-15-17-8-5-6-9-20(17)24(26)27/h5-6,8-13,15-16H,3-4,7,14H2,1-2H3,(H,23,25)/b22-15-/t16-/m1/s1
InChIKeyOHYMEPBHSPLKRZ-GRVPHDJPSA-N
MW399.45 g/mol
LogP4.08
Rot. Bonds11

About (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide

(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (PubChem CID 7039460) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
PubChem CID7039460
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
SMILESCCCCCOc1ccc(O[C@H](C)C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O5/c1-3-4-7-14-28-18-10-12-19(13-11-18)29-16(2)21(25)23-22-15-17-8-5-6-9-20(17)24(26)27/h5-6,8-13,15-16H,3-4,7,14H2,1-2H3,(H,23,25)/b22-15-/t16-/m1/s1
InChIKeyOHYMEPBHSPLKRZ-GRVPHDJPSA-N
XLogP4.08
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-decoxy-N-[(Z)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6274766
4-ethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5403359
N-[(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 4068820
N-[(Z)-(2-bromo-5-methoxyphenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 6002261
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
N-[(5-bromothiophen-2-yl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 3948561
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
CID 5123615
(2S)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 92863589
2-(4-methoxyphenoxy)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 6870627
N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925685
2-(2-nitrophenoxy)-N-(4-propoxyphenyl)propanamide
CID 4943938
2-(2-ethoxyphenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6044087

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The IUPAC name of (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide (CID 7039460) is (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The canonical SMILES for (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is CCCCCOc1ccc(O[C@H](C)C(=O)N/N=C\c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
The InChIKey is OHYMEPBHSPLKRZ-GRVPHDJPSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-4-7-14-28-18-10-12-19(13-11-18)29-16(2)21(25)23-22-15-17-8-5-6-9-20(17)24(26)27/h5-6,8-13,15-16H,3-4,7,14H2,1-2H3,(H,23,25)/b22-15-/t16-/m1/s1.
What are the key properties of (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide?
(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide has a molecular weight of 399.45 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide is sourced from PubChem (CID 7039460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).