1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine

C14H20N6O — CID 135527031

IUPAC1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(=O)[nH]c12
InChIInChI=1S/C14H20N6O/c1-2-3-4-7-16-14(15)20-18-9-10-8-17-11-5-6-12(21)19-13(10)11/h5-6,8-9,17H,2-4,7H2,1H3,(H,19,21)(H3,15,16,20)/b18-9+
InChIKeyGFTNLJUJJXRKKK-GIJQJNRQSA-N
MW288.36 g/mol
LogP1.28
Rot. Bonds6

About 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine

1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135527031) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Name1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135527031
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(=O)[nH]c12
InChIInChI=1S/C14H20N6O/c1-2-3-4-7-16-14(15)20-18-9-10-8-17-11-5-6-12(21)19-13(10)11/h5-6,8-9,17H,2-4,7H2,1H3,(H,19,21)(H3,15,16,20)/b18-9+
InChIKeyGFTNLJUJJXRKKK-GIJQJNRQSA-N
XLogP1.28
TPSA111.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine (CID 135527031) is 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine is CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(=O)[nH]c12.
What is the InChIKey of 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is GFTNLJUJJXRKKK-GIJQJNRQSA-N. The full InChI is InChI=1S/C14H20N6O/c1-2-3-4-7-16-14(15)20-18-9-10-8-17-11-5-6-12(21)19-13(10)11/h5-6,8-9,17H,2-4,7H2,1H3,(H,19,21)(H3,15,16,20)/b18-9+.
What are the key properties of 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine?
1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 288.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-oxo-1,4-dihydropyrrolo[3,2-b]pyridin-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135527031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).