N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide

C28H35N3O2 — CID 102492662

IUPACN'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide
SMILESCOc1ccc(N/C(=N\C(C)(C)C)C(CCc2ccccc2)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H35N3O2/c1-28(2,3)31-27(30-23-14-18-25(33-5)19-15-23)26(20-11-21-9-7-6-8-10-21)29-22-12-16-24(32-4)17-13-22/h6-10,12-19,26,29H,11,20H2,1-5H3,(H,30,31)
InChIKeyWSBUABHOPZXLQB-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.43
Rot. Bonds9

About N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide

N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide (PubChem CID 102492662) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide.

Molecular Properties

Compound NameN'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide
PubChem CID102492662
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC NameN'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide
SMILESCOc1ccc(N/C(=N\C(C)(C)C)C(CCc2ccccc2)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C28H35N3O2/c1-28(2,3)31-27(30-23-14-18-25(33-5)19-15-23)26(20-11-21-9-7-6-8-10-21)29-22-12-16-24(32-4)17-13-22/h6-10,12-19,26,29H,11,20H2,1-5H3,(H,30,31)
InChIKeyWSBUABHOPZXLQB-UHFFFAOYSA-N
XLogP6.43
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
methyl 2-(4-fluoroanilino)-4-phenylbutanoate
CID 62881970
N'-cyclohexyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)pentanimidamide
CID 101272728
(2R)-2-[(R)-hydroxy-(4-methoxyphenyl)methyl]-N-(4-methoxyphenyl)-5-phenylpentanamide
CID 11729459
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
2-(4-methoxyanilino)-4,4-dimethylpentanoic acid
CID 62950052
1-tert-butyl-4-[1-(4-methoxyphenyl)-3-phenylpropyl]benzene
CID 168720165
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
methyl 3-anilino-2-methylidene-5-phenylpentanoate
CID 132560939
2-(4-methoxyanilino)-2-methyl-4-phenylbutan-1-ol
CID 61045480

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide?
The IUPAC name of N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide (CID 102492662) is N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide.
What is the SMILES notation for N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide?
The canonical SMILES for N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide is COc1ccc(N/C(=N\C(C)(C)C)C(CCc2ccccc2)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide?
The InChIKey is WSBUABHOPZXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-28(2,3)31-27(30-23-14-18-25(33-5)19-15-23)26(20-11-21-9-7-6-8-10-21)29-22-12-16-24(32-4)17-13-22/h6-10,12-19,26,29H,11,20H2,1-5H3,(H,30,31).
What are the key properties of N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide?
N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide has a molecular weight of 445.61 g/mol, XLogP of 6.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-2-(4-methoxyanilino)-N-(4-methoxyphenyl)-4-phenylbutanimidamide is sourced from PubChem (CID 102492662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).