N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide

C6H14N2O4 — CID 167039344

IUPACN'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide
SMILESCC(O)C(CO)/N=C(\N)C(O)O
InChIInChI=1S/C6H14N2O4/c1-3(10)4(2-9)8-5(7)6(11)12/h3-4,6,9-12H,2H2,1H3,(H2,7,8)
InChIKeyAIICOPJDULUXQT-UHFFFAOYSA-N
MW178.19 g/mol
LogP-2.60
Rot. Bonds4

About N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide

N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide (PubChem CID 167039344) has the molecular formula C6H14N2O4 and a molecular weight of 178.19 g/mol. Its IUPAC name is N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide.

Molecular Properties

Compound NameN'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide
PubChem CID167039344
Molecular FormulaC6H14N2O4
Molecular Weight178.19 g/mol
Exact Mass178.10
IUPAC NameN'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide
SMILESCC(O)C(CO)/N=C(\N)C(O)O
InChIInChI=1S/C6H14N2O4/c1-3(10)4(2-9)8-5(7)6(11)12/h3-4,6,9-12H,2H2,1H3,(H2,7,8)
InChIKeyAIICOPJDULUXQT-UHFFFAOYSA-N
XLogP-2.60
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-hydroxy-3-methylbutan-2-yl)guanidine
CID 59851371
2-(2-hydroxypentan-3-yl)guanidine
CID 131162693
1-tert-butyl-2-[(2S)-1-hydroxy-3-methylbutan-2-yl]guanidine
CID 79249185
propane-1,2-diol
CID 23506506
(2R,3R)-butane-1,2,3-triol
CID 6398419
(2S,3S)-3-(aminodiazenyl)pentan-2-ol
CID 89325798
3-aminopentane-1,4-diol
CID 23064801
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790
ethane-1,2-diamine;tetrakis(propane-1,2-diol)
CID 19100522
2-(1-hydroxy-4-methylpentan-2-yl)guanidine
CID 62358457
2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
CID 88767613

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide?
The IUPAC name of N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide (CID 167039344) is N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide.
What is the SMILES notation for N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide?
The canonical SMILES for N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide is CC(O)C(CO)/N=C(\N)C(O)O.
What is the InChIKey of N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide?
The InChIKey is AIICOPJDULUXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O4/c1-3(10)4(2-9)8-5(7)6(11)12/h3-4,6,9-12H,2H2,1H3,(H2,7,8).
What are the key properties of N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide?
N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide has a molecular weight of 178.19 g/mol, XLogP of -2.60, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-dihydroxybutan-2-yl)-2,2-dihydroxyethanimidamide is sourced from PubChem (CID 167039344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).