4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

C19H25N5O4 — CID 166886532

IUPAC4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCC/N=c1\cc(N2CCOc3cc(C(=O)NCCCCO)[nH]c32)ccn1C=O
InChIInChI=1S/C19H25N5O4/c1-2-20-17-11-14(5-7-23(17)13-26)24-8-10-28-16-12-15(22-18(16)24)19(27)21-6-3-4-9-25/h5,7,11-13,22,25H,2-4,6,8-10H2,1H3,(H,21,27)/b20-17+
InChIKeyLVDZGNOMOWKKTL-LVZFUZTISA-N
MW387.44 g/mol
LogP0.81
Rot. Bonds8

About 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide

4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (PubChem CID 166886532) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
PubChem CID166886532
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide
SMILESCC/N=c1\cc(N2CCOc3cc(C(=O)NCCCCO)[nH]c32)ccn1C=O
InChIInChI=1S/C19H25N5O4/c1-2-20-17-11-14(5-7-23(17)13-26)24-8-10-28-16-12-15(22-18(16)24)19(27)21-6-3-4-9-25/h5,7,11-13,22,25H,2-4,6,8-10H2,1H3,(H,21,27)/b20-17+
InChIKeyLVDZGNOMOWKKTL-LVZFUZTISA-N
XLogP0.81
TPSA111.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The IUPAC name of 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide (CID 166886532) is 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is CC/N=c1\cc(N2CCOc3cc(C(=O)NCCCCO)[nH]c32)ccn1C=O.
What is the InChIKey of 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
The InChIKey is LVDZGNOMOWKKTL-LVZFUZTISA-N. The full InChI is InChI=1S/C19H25N5O4/c1-2-20-17-11-14(5-7-23(17)13-26)24-8-10-28-16-12-15(22-18(16)24)19(27)21-6-3-4-9-25/h5,7,11-13,22,25H,2-4,6,8-10H2,1H3,(H,21,27)/b20-17+.
What are the key properties of 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide?
4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 0.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylimino-1-formyl-4-pyridinyl)-N-(4-hydroxybutyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 166886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).