3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene

C26H33N3O — CID 142223557

IUPAC3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene
SMILESCCCC(C)/N=C(\N)c1cccc(NCc2ccc(O)cc2)c1.Cc1ccccc1
InChIInChI=1S/C19H25N3O.C7H8/c1-3-5-14(2)22-19(20)16-6-4-7-17(12-16)21-13-15-8-10-18(23)11-9-15;1-7-5-3-2-4-6-7/h4,6-12,14,21,23H,3,5,13H2,1-2H3,(H2,20,22);2-6H,1H3
InChIKeyTVJBFXQAFZYYRU-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.89
Rot. Bonds7

About 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene

3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene (PubChem CID 142223557) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene
PubChem CID142223557
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene
SMILESCCCC(C)/N=C(\N)c1cccc(NCc2ccc(O)cc2)c1.Cc1ccccc1
InChIInChI=1S/C19H25N3O.C7H8/c1-3-5-14(2)22-19(20)16-6-4-7-17(12-16)21-13-15-8-10-18(23)11-9-15;1-7-5-3-2-4-6-7/h4,6-12,14,21,23H,3,5,13H2,1-2H3,(H2,20,22);2-6H,1H3
InChIKeyTVJBFXQAFZYYRU-UHFFFAOYSA-N
XLogP5.89
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene (CID 142223557) is 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene is CCCC(C)/N=C(\N)c1cccc(NCc2ccc(O)cc2)c1.Cc1ccccc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene?
The InChIKey is TVJBFXQAFZYYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C7H8/c1-3-5-14(2)22-19(20)16-6-4-7-17(12-16)21-13-15-8-10-18(23)11-9-15;1-7-5-3-2-4-6-7/h4,6-12,14,21,23H,3,5,13H2,1-2H3,(H2,20,22);2-6H,1H3.
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene?
3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene has a molecular weight of 403.57 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene is sourced from PubChem (CID 142223557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).