N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide

C13H24N4O2 — CID 54486472

IUPACN'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide
SMILESC/C(N)=N\CCCC[C@H](C)C(O)C(O)c1cnc[nH]1
InChIInChI=1S/C13H24N4O2/c1-9(5-3-4-6-16-10(2)14)12(18)13(19)11-7-15-8-17-11/h7-9,12-13,18-19H,3-6H2,1-2H3,(H2,14,16)(H,15,17)/t9-,12?,13?/m0/s1
InChIKeyXSQYGRHSXKYZCH-ALXWSUNGSA-N
MW268.36 g/mol
LogP0.99
Rot. Bonds8

About N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide

N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide (PubChem CID 54486472) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide
PubChem CID54486472
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC NameN'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide
SMILESC/C(N)=N\CCCC[C@H](C)C(O)C(O)c1cnc[nH]1
InChIInChI=1S/C13H24N4O2/c1-9(5-3-4-6-16-10(2)14)12(18)13(19)11-7-15-8-17-11/h7-9,12-13,18-19H,3-6H2,1-2H3,(H2,14,16)(H,15,17)/t9-,12?,13?/m0/s1
InChIKeyXSQYGRHSXKYZCH-ALXWSUNGSA-N
XLogP0.99
TPSA107.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-imidazol-5-yl)-2-methylbutan-1-ol;hydrochloride
CID 55254810
N'-butylethanimidamide;5-ethyl-1H-imidazole
CID 157251840
(1R,2S,3R,4R)-1-(1H-imidazol-5-yl)pentane-1,2,3,4,5-pentol
CID 10608838
ethane;methane;5-methyl-1H-imidazole;N'-propylethanimidamide
CID 159981336
5-octan-3-yl-1H-imidazole
CID 57097336
(2S)-2-amino-6-(1-aminoethylideneamino)-N-(1H-imidazol-2-yl)hexanamide
CID 15516535
3-(1H-imidazol-5-yl)nonyl carbamate
CID 57230034
N'-[(5S)-5-amino-6,7,8-trihydroxyoctyl]ethanimidamide
CID 20638021
5-nonan-3-yl-1H-imidazole
CID 155076171
(1S)-1-(1H-imidazol-5-yl)propan-1-amine
CID 68653540
(2R)-2-(1H-imidazol-5-yl)propan-1-amine;dihydrochloride
CID 67125181
N'-(5-methylhexyl)ethanimidamide;1-methyl-4-(2-methylpropyl)benzene
CID 158835356

Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide?
The IUPAC name of N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide (CID 54486472) is N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide.
What is the SMILES notation for N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide?
The canonical SMILES for N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide is C/C(N)=N\CCCC[C@H](C)C(O)C(O)c1cnc[nH]1.
What is the InChIKey of N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide?
The InChIKey is XSQYGRHSXKYZCH-ALXWSUNGSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-9(5-3-4-6-16-10(2)14)12(18)13(19)11-7-15-8-17-11/h7-9,12-13,18-19H,3-6H2,1-2H3,(H2,14,16)(H,15,17)/t9-,12?,13?/m0/s1.
What are the key properties of N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide?
N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide has a molecular weight of 268.36 g/mol, XLogP of 0.99, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-6,7-dihydroxy-7-(1H-imidazol-5-yl)-5-methylheptyl]ethanimidamide is sourced from PubChem (CID 54486472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).