N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide

C17H17N3O4 — CID 947524

IUPACN-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4/c1-12(2)24-16-8-6-14(7-9-16)17(21)19-18-11-13-4-3-5-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21)
InChIKeyZXWVZJFVICPGIT-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.15
Rot. Bonds6

About N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide

N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide (PubChem CID 947524) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
PubChem CID947524
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC NameN-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17N3O4/c1-12(2)24-16-8-6-14(7-9-16)17(21)19-18-11-13-4-3-5-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21)
InChIKeyZXWVZJFVICPGIT-UHFFFAOYSA-N
XLogP3.15
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.15
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

4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 135577282
4-methyl-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509128
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 787801
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
N-[4-[[(E)-(3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496222
4-methoxy-N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4998778
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
2-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6861689

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide (CID 947524) is N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
The InChIKey is ZXWVZJFVICPGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-12(2)24-16-8-6-14(7-9-16)17(21)19-18-11-13-4-3-5-15(10-13)20(22)23/h3-12H,1-2H3,(H,19,21).
What are the key properties of N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide?
N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide has a molecular weight of 327.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 947524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).