N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide

C25H37N3O2 — CID 70368257

IUPACN-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide
SMILESCCC(CNc1ccc(NNC=O)cc1)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H37N3O2/c1-8-21(16-26-19-10-12-20(13-11-19)28-27-17-29)30-23-14-9-18(24(2,3)4)15-22(23)25(5,6)7/h9-15,17,21,26,28H,8,16H2,1-7H3,(H,27,29)
InChIKeyKXMIYPRJTDRXIR-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.62
Rot. Bonds9

About N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide

N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide (PubChem CID 70368257) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide
PubChem CID70368257
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC NameN-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide
SMILESCCC(CNc1ccc(NNC=O)cc1)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C25H37N3O2/c1-8-21(16-26-19-10-12-20(13-11-19)28-27-17-29)30-23-14-9-18(24(2,3)4)15-22(23)25(5,6)7/h9-15,17,21,26,28H,8,16H2,1-7H3,(H,27,29)
InChIKeyKXMIYPRJTDRXIR-UHFFFAOYSA-N
XLogP5.62
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-acetylhydrazinyl)phenyl]-2-(2,4-ditert-butylphenoxy)-N-hydroxybutanamide
CID 57069575
2-(2-tert-butyl-4-methoxyphenoxy)-N-propan-2-ylbutan-1-amine
CID 63492520
N-[2-(2-tert-butyl-4-ethylphenoxy)butyl]cyclopropanamine
CID 63491138
(2,4-ditert-butylphenyl) ethanesulfonate
CID 86639499
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
2,4-ditert-butyl-1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 129256611
1-(2,4-ditert-butylphenoxy)-N-methylbutan-2-amine
CID 63473970
N-tert-butyl-2-(2,4-dichlorophenoxy)butan-1-amine
CID 63497352
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
3-amino-N-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-chlorobenzenesulfonamide
CID 170848974
2-[(2,4-ditert-butylphenoxy)-(2,4-ditert-butylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphoric acid
CID 69284409
2-(4-tert-butyl-2-methylphenoxy)-N-propylpentan-1-amine
CID 83049912

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide?
The IUPAC name of N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide (CID 70368257) is N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide.
What is the SMILES notation for N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide?
The canonical SMILES for N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide is CCC(CNc1ccc(NNC=O)cc1)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide?
The InChIKey is KXMIYPRJTDRXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-8-21(16-26-19-10-12-20(13-11-19)28-27-17-29)30-23-14-9-18(24(2,3)4)15-22(23)25(5,6)7/h9-15,17,21,26,28H,8,16H2,1-7H3,(H,27,29).
What are the key properties of N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide?
N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide has a molecular weight of 411.59 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-ditert-butylphenoxy)butylamino]anilino]formamide is sourced from PubChem (CID 70368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).