ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate

C22H36N8O3 — CID 145074285

IUPACethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate
SMILESCC.CC.COC(=O)/C(N)=N/N(N)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C18H24N8O3.2C2H6/c1-12-7-8-13(25(20)23-16(19)18(28)29-2)11-24(12)17(27)14-5-3-4-6-15(14)26-21-9-10-22-26;2*1-2/h3-6,9-10,12-13H,7-8,11,20H2,1-2H3,(H2,19,23);2*1-2H3/t12-,13?;;/m1../s1
InChIKeyYSHDTPXNOWCKLV-DQOPGJMCSA-N
MW460.58 g/mol
LogP1.93
Rot. Bonds4

About ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate

ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate (PubChem CID 145074285) has the molecular formula C22H36N8O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate.

Molecular Properties

Compound Nameethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate
PubChem CID145074285
Molecular FormulaC22H36N8O3
Molecular Weight460.58 g/mol
Exact Mass460.29
IUPAC Nameethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate
SMILESCC.CC.COC(=O)/C(N)=N/N(N)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1
InChIInChI=1S/C18H24N8O3.2C2H6/c1-12-7-8-13(25(20)23-16(19)18(28)29-2)11-24(12)17(27)14-5-3-4-6-15(14)26-21-9-10-22-26;2*1-2/h3-6,9-10,12-13H,7-8,11,20H2,1-2H3,(H2,19,23);2*1-2H3/t12-,13?;;/m1../s1
InChIKeyYSHDTPXNOWCKLV-DQOPGJMCSA-N
XLogP1.93
TPSA144.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde
CID 145069921
[5-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123287194
[(2R,5R)-2-methyl-5-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134144793
[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)tetrazol-2-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314107
[(2R,5R)-2-methyl-5-(quinolin-2-yloxymethyl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46188604
(Z)-3-bromo-2-methyl-3-[1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]ethenoxy]prop-2-enamide
CID 144789218
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
[(2R,5R)-5-(2-bromo-3-methoxyphenoxy)-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121267920
[5-[(4-cyclopropyloxy-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 123930986
sodium;hydride;[(2R,5R)-5-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;iodomethane;[(2R,5R)-5-[5-(2-methoxypropan-2-yl)-1,2-oxazol-3-yl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 159115643
[(2R,5R)-2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 121314646
1-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]pyrazole-4-carbaldehyde
CID 145074287

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate?
The IUPAC name of ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate (CID 145074285) is ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate.
What is the SMILES notation for ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate?
The canonical SMILES for ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate is CC.CC.COC(=O)/C(N)=N/N(N)C1CC[C@@H](C)N(C(=O)c2ccccc2-n2nccn2)C1.
What is the InChIKey of ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate?
The InChIKey is YSHDTPXNOWCKLV-DQOPGJMCSA-N. The full InChI is InChI=1S/C18H24N8O3.2C2H6/c1-12-7-8-13(25(20)23-16(19)18(28)29-2)11-24(12)17(27)14-5-3-4-6-15(14)26-21-9-10-22-26;2*1-2/h3-6,9-10,12-13H,7-8,11,20H2,1-2H3,(H2,19,23);2*1-2H3/t12-,13?;;/m1../s1.
What are the key properties of ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate?
ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate has a molecular weight of 460.58 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2Z)-2-amino-2-[amino-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate is sourced from PubChem (CID 145074285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).