N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide

C15H22N2O3 — CID 58586116

IUPACN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide
SMILESCC1(C)COC(CCc2ccc(/N=C/NO)cc2)OC1
InChIInChI=1S/C15H22N2O3/c1-15(2)9-19-14(20-10-15)8-5-12-3-6-13(7-4-12)16-11-17-18/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,16,17)
InChIKeyTVXJZSLWDKYLMS-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.66
Rot. Bonds5

About N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide

N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide (PubChem CID 58586116) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide
PubChem CID58586116
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide
SMILESCC1(C)COC(CCc2ccc(/N=C/NO)cc2)OC1
InChIInChI=1S/C15H22N2O3/c1-15(2)9-19-14(20-10-15)8-5-12-3-6-13(7-4-12)16-11-17-18/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,16,17)
InChIKeyTVXJZSLWDKYLMS-UHFFFAOYSA-N
XLogP2.66
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide?
The IUPAC name of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide (CID 58586116) is N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide.
What is the SMILES notation for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide?
The canonical SMILES for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide is CC1(C)COC(CCc2ccc(/N=C/NO)cc2)OC1.
What is the InChIKey of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide?
The InChIKey is TVXJZSLWDKYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2)9-19-14(20-10-15)8-5-12-3-6-13(7-4-12)16-11-17-18/h3-4,6-7,11,14,18H,5,8-10H2,1-2H3,(H,16,17).
What are the key properties of N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide?
N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide has a molecular weight of 278.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]phenyl]-N-hydroxymethanimidamide is sourced from PubChem (CID 58586116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).