N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide

C25H32N4O4 — CID 4520791

IUPACN-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)20-8-11-22(12-9-20)33-18-24(30)27-26-17-19-16-21(29(31)32)10-13-23(19)28-14-6-4-5-7-15-28/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H,27,30)
InChIKeyZJAQTWGVBYXXKU-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.80
Rot. Bonds7

About N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide

N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 4520791) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
PubChem CID4520791
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC NameN-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1
InChIInChI=1S/C25H32N4O4/c1-25(2,3)20-8-11-22(12-9-20)33-18-24(30)27-26-17-19-16-21(29(31)32)10-13-23(19)28-14-6-4-5-7-15-28/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H,27,30)
InChIKeyZJAQTWGVBYXXKU-UHFFFAOYSA-N
XLogP4.80
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 92652307
2-(2,4-dichlorophenoxy)-N-[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 56694365
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
2-(4-tert-butylphenoxy)-N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]acetamide
CID 25251574
4-nitro-2-[[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 6998834
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 3388100
2-(2-bromo-4-methylanilino)-N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 4982686

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide (CID 4520791) is N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCCCCC2)cc1.
What is the InChIKey of N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is ZJAQTWGVBYXXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-25(2,3)20-8-11-22(12-9-20)33-18-24(30)27-26-17-19-16-21(29(31)32)10-13-23(19)28-14-6-4-5-7-15-28/h8-13,16-17H,4-7,14-15,18H2,1-3H3,(H,27,30).
What are the key properties of N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide?
N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 452.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 4520791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).