butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate

C13H25N3O4 — CID 87547588

IUPACbutyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate
SMILESCCC/C=N/NC(=O)C(NC(=O)OCCCC)OCC
InChIInChI=1S/C13H25N3O4/c1-4-7-9-14-16-11(17)12(19-6-3)15-13(18)20-10-8-5-2/h9,12H,4-8,10H2,1-3H3,(H,15,18)(H,16,17)/b14-9+
InChIKeyPGGRZEIFBYXPPG-NTEUORMPSA-N
MW287.36 g/mol
LogP1.78
Rot. Bonds10

About butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate

butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate (PubChem CID 87547588) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate
PubChem CID87547588
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Namebutyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate
SMILESCCC/C=N/NC(=O)C(NC(=O)OCCCC)OCC
InChIInChI=1S/C13H25N3O4/c1-4-7-9-14-16-11(17)12(19-6-3)15-13(18)20-10-8-5-2/h9,12H,4-8,10H2,1-3H3,(H,15,18)(H,16,17)/b14-9+
InChIKeyPGGRZEIFBYXPPG-NTEUORMPSA-N
XLogP1.78
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
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methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
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undec-10-enyl 2-(butoxycarbonylamino)propanoate
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4-butoxy-3-ethoxybutanoic acid
CID 88787167

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate?
The IUPAC name of butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate (CID 87547588) is butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate.
What is the SMILES notation for butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate?
The canonical SMILES for butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate is CCC/C=N/NC(=O)C(NC(=O)OCCCC)OCC.
What is the InChIKey of butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate?
The InChIKey is PGGRZEIFBYXPPG-NTEUORMPSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-7-9-14-16-11(17)12(19-6-3)15-13(18)20-10-8-5-2/h9,12H,4-8,10H2,1-3H3,(H,15,18)(H,16,17)/b14-9+.
What are the key properties of butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate?
butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[(2E)-2-butylidenehydrazinyl]-1-ethoxy-2-oxoethyl]carbamate is sourced from PubChem (CID 87547588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).