N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide

C20H26N4O2 — CID 164857539

IUPACN'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
SMILESCC#Cc1ccc(C)c(N(C)C(/C=N/CC2OCC3(CC3)CO2)=N/N)c1
InChIInChI=1S/C20H26N4O2/c1-4-5-16-7-6-15(2)17(10-16)24(3)18(23-21)11-22-12-19-25-13-20(8-9-20)14-26-19/h6-7,10-11,19H,8-9,12-14,21H2,1-3H3/b22-11+,23-18+
InChIKeyUAQNFBDWGOQYFO-ZKNHDNAPSA-N
MW354.45 g/mol
LogP2.30
Rot. Bonds4

About N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide

N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide (PubChem CID 164857539) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
PubChem CID164857539
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
SMILESCC#Cc1ccc(C)c(N(C)C(/C=N/CC2OCC3(CC3)CO2)=N/N)c1
InChIInChI=1S/C20H26N4O2/c1-4-5-16-7-6-15(2)17(10-16)24(3)18(23-21)11-22-12-19-25-13-20(8-9-20)14-26-19/h6-7,10-11,19H,8-9,12-14,21H2,1-3H3/b22-11+,23-18+
InChIKeyUAQNFBDWGOQYFO-ZKNHDNAPSA-N
XLogP2.30
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.30
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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Related Compounds

(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
CID 170762815
N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
CID 170762740
(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane
CID 170762821
4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
CID 164857918
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-3-ylmethyl)ethanimine
CID 164857841
6-ethyl-5,7-dioxaspiro[2.5]octane
CID 163722757
5-[(E)-3-aminoprop-1-enyl]-N,N,2-trimethylaniline
CID 115111096

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide?
The IUPAC name of N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide (CID 164857539) is N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide.
What is the SMILES notation for N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide?
The canonical SMILES for N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide is CC#Cc1ccc(C)c(N(C)C(/C=N/CC2OCC3(CC3)CO2)=N/N)c1.
What is the InChIKey of N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide?
The InChIKey is UAQNFBDWGOQYFO-ZKNHDNAPSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-4-5-16-7-6-15(2)17(10-16)24(3)18(23-21)11-22-12-19-25-13-20(8-9-20)14-26-19/h6-7,10-11,19H,8-9,12-14,21H2,1-3H3/b22-11+,23-18+.
What are the key properties of N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide?
N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide has a molecular weight of 354.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide is sourced from PubChem (CID 164857539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).