3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide

C24H31N3O4 — CID 3834510

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H31N3O4/c1-23(2,3)19-13-16(14-20(22(19)29)24(4,5)6)10-11-21(28)26-25-15-17-8-7-9-18(12-17)27(30)31/h7-9,12-15,29H,10-11H2,1-6H3,(H,26,28)
InChIKeyWPINILNZQJRSJI-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.98
Rot. Bonds6

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide (PubChem CID 3834510) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
PubChem CID3834510
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
SMILESCC(C)(C)c1cc(CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H31N3O4/c1-23(2,3)19-13-16(14-20(22(19)29)24(4,5)6)10-11-21(28)26-25-15-17-8-7-9-18(12-17)27(30)31/h7-9,12-15,29H,10-11H2,1-6H3,(H,26,28)
InChIKeyWPINILNZQJRSJI-UHFFFAOYSA-N
XLogP4.98
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
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

N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19189609
2-(4-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6875923
2-(4-aminophenyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 110515234
tert-butyl N-[(3-nitrophenyl)methylideneamino]carbamate
CID 687311
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
2-(4-chloroanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5390803

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide (CID 3834510) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide is CC(C)(C)c1cc(CCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is WPINILNZQJRSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-23(2,3)19-13-16(14-20(22(19)29)24(4,5)6)10-11-21(28)26-25-15-17-8-7-9-18(12-17)27(30)31/h7-9,12-15,29H,10-11H2,1-6H3,(H,26,28).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 425.53 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 3834510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).