(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide

C24H31N5O3 — CID 170762815

IUPAC(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
SMILESCN(C)c1ccc(C#CC2CC2)cc1N(C)C(=O)C(/C=N/CC1OCC2(CC2)CO1)=N/N
InChIInChI=1S/C24H31N5O3/c1-28(2)20-9-8-18(7-6-17-4-5-17)12-21(20)29(3)23(30)19(27-25)13-26-14-22-31-15-24(10-11-24)16-32-22/h8-9,12-13,17,22H,4-5,10-11,14-16,25H2,1-3H3/b26-13+,27-19+
InChIKeyMMYCCLAFLNYVCL-XFSWHTSOSA-N
MW437.54 g/mol
LogP2.02
Rot. Bonds6

About (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide

(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide (PubChem CID 170762815) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide.

Molecular Properties

Compound Name(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
PubChem CID170762815
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
SMILESCN(C)c1ccc(C#CC2CC2)cc1N(C)C(=O)C(/C=N/CC1OCC2(CC2)CO1)=N/N
InChIInChI=1S/C24H31N5O3/c1-28(2)20-9-8-18(7-6-17-4-5-17)12-21(20)29(3)23(30)19(27-25)13-26-14-22-31-15-24(10-11-24)16-32-22/h8-9,12-13,17,22H,4-5,10-11,14-16,25H2,1-3H3/b26-13+,27-19+
InChIKeyMMYCCLAFLNYVCL-XFSWHTSOSA-N
XLogP2.02
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
CID 174289231
N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
CID 164857539
(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
N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
CID 170762740
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
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
CID 164857918
(2Z)-2-[5-(2-cyclopropylethynyl)-3-ethyl-2-pyridinyl]-N-[(4,4-dimethyl-1,3-dioxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164857618
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
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]-2-hydrazinylidene-N-(oxan-3-ylmethyl)ethanimine
CID 164857841

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide?
The IUPAC name of (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide (CID 170762815) is (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide.
What is the SMILES notation for (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide?
The canonical SMILES for (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide is CN(C)c1ccc(C#CC2CC2)cc1N(C)C(=O)C(/C=N/CC1OCC2(CC2)CO1)=N/N.
What is the InChIKey of (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide?
The InChIKey is MMYCCLAFLNYVCL-XFSWHTSOSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-28(2)20-9-8-18(7-6-17-4-5-17)12-21(20)29(3)23(30)19(27-25)13-26-14-22-31-15-24(10-11-24)16-32-22/h8-9,12-13,17,22H,4-5,10-11,14-16,25H2,1-3H3/b26-13+,27-19+.
What are the key properties of (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide?
(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide has a molecular weight of 437.54 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide is sourced from PubChem (CID 170762815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).