N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide

C21H28N4O2 — CID 170762740

IUPACN'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
SMILESCN(C(/C=N/CC1OCC(C)(C)CO1)=N/N)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-21(2)14-26-20(27-15-21)13-23-12-19(24-22)25(3)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-12,16,20H,4-5,13-15,22H2,1-3H3/b23-12+,24-19+
InChIKeyVPUDVHPOAZCZOA-XTFZMBPOSA-N
MW368.48 g/mol
LogP2.63
Rot. Bonds4

About N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide

N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide (PubChem CID 170762740) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide.

Molecular Properties

Compound NameN'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
PubChem CID170762740
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
SMILESCN(C(/C=N/CC1OCC(C)(C)CO1)=N/N)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-21(2)14-26-20(27-15-21)13-23-12-19(24-22)25(3)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-12,16,20H,4-5,13-15,22H2,1-3H3/b23-12+,24-19+
InChIKeyVPUDVHPOAZCZOA-XTFZMBPOSA-N
XLogP2.63
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide?
The IUPAC name of N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide (CID 170762740) is N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide.
What is the SMILES notation for N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide?
The canonical SMILES for N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide is CN(C(/C=N/CC1OCC(C)(C)CO1)=N/N)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide?
The InChIKey is VPUDVHPOAZCZOA-XTFZMBPOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-21(2)14-26-20(27-15-21)13-23-12-19(24-22)25(3)18-10-8-17(9-11-18)7-6-16-4-5-16/h8-12,16,20H,4-5,13-15,22H2,1-3H3/b23-12+,24-19+.
What are the key properties of N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide?
N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide has a molecular weight of 368.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide is sourced from PubChem (CID 170762740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).