ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde

C20H32N8O3 — CID 145069921

IUPACethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde
SMILESCC.COC(=O)/C(N)=N/N(N)C1CCCN(C)C1.O=Cc1ccccc1-n1nccn1
InChIInChI=1S/C9H19N5O2.C9H7N3O.C2H6/c1-13-5-3-4-7(6-13)14(11)12-8(10)9(15)16-2;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12;1-2/h7H,3-6,11H2,1-2H3,(H2,10,12);1-7H;1-2H3
InChIKeyBXVOXOWJFRYEIQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP0.81
Rot. Bonds4

About ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde

ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde (PubChem CID 145069921) has the molecular formula C20H32N8O3 and a molecular weight of 432.53 g/mol. Its IUPAC name is ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Nameethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde
PubChem CID145069921
Molecular FormulaC20H32N8O3
Molecular Weight432.53 g/mol
Exact Mass432.26
IUPAC Nameethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde
SMILESCC.COC(=O)/C(N)=N/N(N)C1CCCN(C)C1.O=Cc1ccccc1-n1nccn1
InChIInChI=1S/C9H19N5O2.C9H7N3O.C2H6/c1-13-5-3-4-7(6-13)14(11)12-8(10)9(15)16-2;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12;1-2/h7H,3-6,11H2,1-2H3,(H2,10,12);1-7H;1-2H3
InChIKeyBXVOXOWJFRYEIQ-UHFFFAOYSA-N
XLogP0.81
TPSA144.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]hydrazinylidene]acetate
CID 145074285
N'-[amino-[(6R)-1,6-dimethylpiperidin-3-yl]amino]-2-hydroxy-2-methylpropanimidamide;2-(triazol-2-yl)benzaldehyde
CID 145074244
2-[methyl-(1-methylpiperidin-3-yl)amino]benzaldehyde
CID 55084333
1-methyl-1-(1-methylpiperidin-3-yl)urea
CID 62546065
6-[methyl-(1-methylpiperidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 62546139
3-carbamothioyl-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 62547513
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946378
2-[(3R)-3-aminopiperidin-1-yl]benzaldehyde
CID 89110178
2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 64597755
methyl 2-amino-3-[methyl-(1-methylpiperidin-3-yl)amino]propanoate
CID 62545953
3-amino-N-methyl-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
CID 105069827
1-indol-1-yl-1-(1-methylpiperidin-3-yl)urea
CID 174577552

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde?
The IUPAC name of ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde (CID 145069921) is ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde is CC.COC(=O)/C(N)=N/N(N)C1CCCN(C)C1.O=Cc1ccccc1-n1nccn1.
What is the InChIKey of ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde?
The InChIKey is BXVOXOWJFRYEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2.C9H7N3O.C2H6/c1-13-5-3-4-7(6-13)14(11)12-8(10)9(15)16-2;13-7-8-3-1-2-4-9(8)12-10-5-6-11-12;1-2/h7H,3-6,11H2,1-2H3,(H2,10,12);1-7H;1-2H3.
What are the key properties of ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde?
ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde has a molecular weight of 432.53 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2Z)-2-amino-2-[amino-(1-methylpiperidin-3-yl)hydrazinylidene]acetate;2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 145069921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).