2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide

C20H23N3O4 — CID 5123615

IUPAC2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-13(2)16-10-9-14(3)19(11-16)27-15(4)20(24)22-21-12-17-7-5-6-8-18(17)23(25)26/h5-13,15H,1-4H3,(H,22,24)
InChIKeyLDUQZRMWVSGXCL-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.94
Rot. Bonds7

About 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide

2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide (PubChem CID 5123615) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
PubChem CID5123615
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
SMILESCc1ccc(C(C)C)cc1OC(C)C(=O)NN=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4/c1-13(2)16-10-9-14(3)19(11-16)27-15(4)20(24)22-21-12-17-7-5-6-8-18(17)23(25)26/h5-13,15H,1-4H3,(H,22,24)
InChIKeyLDUQZRMWVSGXCL-UHFFFAOYSA-N
XLogP3.94
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 7039261
(2S)-2-(2-methyl-5-propan-2-ylphenoxy)-N-[[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 129437604
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 136794166
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
(2R)-N-[(Z)-(2-nitrophenyl)methylideneamino]-2-(4-pentoxyphenoxy)propanamide
CID 7039460
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
2-(4-bromophenyl)-2-hydroxy-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4281066
N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
CID 3263380
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide (CID 5123615) is 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide is Cc1ccc(C(C)C)cc1OC(C)C(=O)NN=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide?
The InChIKey is LDUQZRMWVSGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(2)16-10-9-14(3)19(11-16)27-15(4)20(24)22-21-12-17-7-5-6-8-18(17)23(25)26/h5-13,15H,1-4H3,(H,22,24).
What are the key properties of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide?
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide has a molecular weight of 369.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5123615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).