1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide

C24H35N5O2 — CID 143076610

IUPAC1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide
SMILESC=C(c1c(C(C)(C)C)ccc(/N=C(N)/C(N)=N/[C@H](CC)c2ccc(C)o2)c1O)N(C)C
InChIInChI=1S/C24H35N5O2/c1-9-17(19-13-10-14(2)31-19)27-22(25)23(26)28-18-12-11-16(24(4,5)6)20(21(18)30)15(3)29(7)8/h10-13,17,30H,3,9H2,1-2,4-8H3,(H2,25,27)(H2,26,28)/t17-/m1/s1
InChIKeyGPRMAWQWDGQPJK-QGZVFWFLSA-N
MW425.58 g/mol
LogP4.62
Rot. Bonds6

About 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide

1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide (PubChem CID 143076610) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide.

Molecular Properties

Compound Name1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide
PubChem CID143076610
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide
SMILESC=C(c1c(C(C)(C)C)ccc(/N=C(N)/C(N)=N/[C@H](CC)c2ccc(C)o2)c1O)N(C)C
InChIInChI=1S/C24H35N5O2/c1-9-17(19-13-10-14(2)31-19)27-22(25)23(26)28-18-12-11-16(24(4,5)6)20(21(18)30)15(3)29(7)8/h10-13,17,30H,3,9H2,1-2,4-8H3,(H2,25,27)(H2,26,28)/t17-/m1/s1
InChIKeyGPRMAWQWDGQPJK-QGZVFWFLSA-N
XLogP4.62
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide?
The IUPAC name of 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide (CID 143076610) is 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide.
What is the SMILES notation for 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide?
The canonical SMILES for 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide is C=C(c1c(C(C)(C)C)ccc(/N=C(N)/C(N)=N/[C@H](CC)c2ccc(C)o2)c1O)N(C)C.
What is the InChIKey of 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide?
The InChIKey is GPRMAWQWDGQPJK-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-9-17(19-13-10-14(2)31-19)27-22(25)23(26)28-18-12-11-16(24(4,5)6)20(21(18)30)15(3)29(7)8/h10-13,17,30H,3,9H2,1-2,4-8H3,(H2,25,27)(H2,26,28)/t17-/m1/s1.
What are the key properties of 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide?
1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide has a molecular weight of 425.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-tert-butyl-3-[1-(dimethylamino)ethenyl]-2-hydroxyphenyl]-2-N'-[(1R)-1-(5-methylfuran-2-yl)propyl]ethanediimidamide is sourced from PubChem (CID 143076610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).