ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate

C23H28N4O5 — CID 163833570

IUPACethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate
SMILESC=CCCOCc1cc(N(Cc2cccc(CC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C23H28N4O5/c1-4-7-12-31-16-19-14-20(21(27(29)30)22(24)25-19)26(23(28)32-6-3)15-18-11-8-10-17(13-18)9-5-2/h4-5,8,10-11,13-14H,1-2,6-7,9,12,15-16H2,3H3,(H2,24,25)
InChIKeyOFTJXJILRNCUFN-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.56
Rot. Bonds12

About ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate

ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate (PubChem CID 163833570) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate
PubChem CID163833570
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate
SMILESC=CCCOCc1cc(N(Cc2cccc(CC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C23H28N4O5/c1-4-7-12-31-16-19-14-20(21(27(29)30)22(24)25-19)26(23(28)32-6-3)15-18-11-8-10-17(13-18)9-5-2/h4-5,8,10-11,13-14H,1-2,6-7,9,12,15-16H2,3H3,(H2,24,25)
InChIKeyOFTJXJILRNCUFN-UHFFFAOYSA-N
XLogP4.56
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate?
The IUPAC name of ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate (CID 163833570) is ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate is C=CCCOCc1cc(N(Cc2cccc(CC=C)c2)C(=O)OCC)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate?
The InChIKey is OFTJXJILRNCUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-4-7-12-31-16-19-14-20(21(27(29)30)22(24)25-19)26(23(28)32-6-3)15-18-11-8-10-17(13-18)9-5-2/h4-5,8,10-11,13-14H,1-2,6-7,9,12,15-16H2,3H3,(H2,24,25).
What are the key properties of ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate?
ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-(but-3-enoxymethyl)-3-nitro-4-pyridinyl]-N-[(3-prop-2-enylphenyl)methyl]carbamate is sourced from PubChem (CID 163833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).