[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)

C60H88N10O3 — CID 172950573

IUPAC[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)
SMILESC/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H18N2O2.3C12H18N2.C11H16N2O/c1-9(16)17-15-12(14)10-5-7-11(8-6-10)13(2,3)4;3*1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13-14/h5-8H,1-4H3,(H2,14,15);3*5-8H,1-4H3,(H2,13,14);4-7,14H,1-3H3,(H2,12,13)
InChIKeyGXXMKTQISUTCIJ-UHFFFAOYSA-N
MW997.43 g/mol
LogP11.20
Rot. Bonds6

About [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)

[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide) (PubChem CID 172950573) has the molecular formula C60H88N10O3 and a molecular weight of 997.43 g/mol. Its IUPAC name is [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide).

Molecular Properties

Compound Name[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)
PubChem CID172950573
Molecular FormulaC60H88N10O3
Molecular Weight997.43 g/mol
Exact Mass996.70
IUPAC Name[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)
SMILESC/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H18N2O2.3C12H18N2.C11H16N2O/c1-9(16)17-15-12(14)10-5-7-11(8-6-10)13(2,3)4;3*1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13-14/h5-8H,1-4H3,(H2,14,15);3*5-8H,1-4H3,(H2,13,14);4-7,14H,1-3H3,(H2,12,13)
InChIKeyGXXMKTQISUTCIJ-UHFFFAOYSA-N
XLogP11.20
TPSA238.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.43
LogP ≤ 511.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
[[amino-(4-propan-2-yloxyphenyl)methylidene]amino] acetate
CID 123815247
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
[[[4-[5-[4-(N'-acetyloxycarbamimidoyl)phenoxy]pentoxy]phenyl]-aminomethylidene]amino] acetate
CID 85065630
N'-hydroxy-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenecarboximidamide
CID 149151725
4-tert-butyl-N,N-dimethylbenzenecarboximidamide;4-tert-butyl-N'-methylbenzenecarboximidamide
CID 160588408
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
N'-hydroxy-4-tritylbenzenecarboximidamide
CID 174553752
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-tert-butylphenoxy)propanoate
CID 2960848

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)?
The IUPAC name of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide) (CID 172950573) is [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide).
What is the SMILES notation for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)?
The canonical SMILES for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide) is C/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.C/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(=O)O/N=C(\N)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)?
The InChIKey is GXXMKTQISUTCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.3C12H18N2.C11H16N2O/c1-9(16)17-15-12(14)10-5-7-11(8-6-10)13(2,3)4;3*1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-11(2,3)9-6-4-8(5-7-9)10(12)13-14/h5-8H,1-4H3,(H2,14,15);3*5-8H,1-4H3,(H2,13,14);4-7,14H,1-3H3,(H2,12,13).
What are the key properties of [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide)?
[(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide) has a molecular weight of 997.43 g/mol, XLogP of 11.20, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-tert-butylphenyl)methylidene]amino] acetate;4-tert-butyl-N'-hydroxybenzenecarboximidamide;tris(4-tert-butyl-N'-methylbenzenecarboximidamide) is sourced from PubChem (CID 172950573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).