N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide

C12H23N3O3 — CID 176518335

IUPACN'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N/C=N/CC(C)(OC)C(C)(C)C1OCCO1
InChIInChI=1S/C12H23N3O3/c1-11(2,10-17-5-6-18-10)12(3,16-4)7-14-9-15-8-13/h8-10H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyUUVIGTNSYMXMKK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.02
Rot. Bonds7

About N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide

N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide (PubChem CID 176518335) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide
PubChem CID176518335
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N/C=N/CC(C)(OC)C(C)(C)C1OCCO1
InChIInChI=1S/C12H23N3O3/c1-11(2,10-17-5-6-18-10)12(3,16-4)7-14-9-15-8-13/h8-10H,5-7H2,1-4H3,(H2,13,14,15)
InChIKeyUUVIGTNSYMXMKK-UHFFFAOYSA-N
XLogP1.02
TPSA75.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide?
The IUPAC name of N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide (CID 176518335) is N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide.
What is the SMILES notation for N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide?
The canonical SMILES for N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide is [H]/N=C/N/C=N/CC(C)(OC)C(C)(C)C1OCCO1.
What is the InChIKey of N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide?
The InChIKey is UUVIGTNSYMXMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-11(2,10-17-5-6-18-10)12(3,16-4)7-14-9-15-8-13/h8-10H,5-7H2,1-4H3,(H2,13,14,15).
What are the key properties of N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide?
N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide has a molecular weight of 257.33 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1,3-dioxolan-2-yl)-2-methoxy-2,3-dimethylbutyl]-N-methanimidoylmethanimidamide is sourced from PubChem (CID 176518335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).