ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate

C16H29N5O4 — CID 163881177

IUPACethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate
SMILESC=NNCCN(CCn1nc(COC)cc1COC)CC(=O)OCC
InChIInChI=1S/C16H29N5O4/c1-5-25-16(22)11-20(7-6-18-17-2)8-9-21-15(13-24-4)10-14(19-21)12-23-3/h10,18H,2,5-9,11-13H2,1,3-4H3
InChIKeyPTIBXNKLNVURDF-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.25
Rot. Bonds14

About ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate

ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate (PubChem CID 163881177) has the molecular formula C16H29N5O4 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate
PubChem CID163881177
Molecular FormulaC16H29N5O4
Molecular Weight355.44 g/mol
Exact Mass355.22
IUPAC Nameethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate
SMILESC=NNCCN(CCn1nc(COC)cc1COC)CC(=O)OCC
InChIInChI=1S/C16H29N5O4/c1-5-25-16(22)11-20(7-6-18-17-2)8-9-21-15(13-24-4)10-14(19-21)12-23-3/h10,18H,2,5-9,11-13H2,1,3-4H3
InChIKeyPTIBXNKLNVURDF-UHFFFAOYSA-N
XLogP0.25
TPSA90.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate (CID 163881177) is ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate is C=NNCCN(CCn1nc(COC)cc1COC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate?
The InChIKey is PTIBXNKLNVURDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O4/c1-5-25-16(22)11-20(7-6-18-17-2)8-9-21-15(13-24-4)10-14(19-21)12-23-3/h10,18H,2,5-9,11-13H2,1,3-4H3.
What are the key properties of ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate?
ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate has a molecular weight of 355.44 g/mol, XLogP of 0.25, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3,5-bis(methoxymethyl)pyrazol-1-yl]ethyl-[2-(2-methylidenehydrazinyl)ethyl]amino]acetate is sourced from PubChem (CID 163881177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).