6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine

C19H28N4O2 — CID 170083339

IUPAC6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine
SMILESC=C/C=C\c1nc(N)c2[nH]c(COCC)nc2c1COCCC(C)C
InChIInChI=1S/C19H28N4O2/c1-5-7-8-15-14(11-25-10-9-13(3)4)17-18(19(20)21-15)23-16(22-17)12-24-6-2/h5,7-8,13H,1,6,9-12H2,2-4H3,(H2,20,21)(H,22,23)/b8-7-
InChIKeyIPDVCIDRSDFTLZ-FPLPWBNLSA-N
MW344.46 g/mol
LogP3.84
Rot. Bonds10

About 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine

6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine (PubChem CID 170083339) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine
PubChem CID170083339
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine
SMILESC=C/C=C\c1nc(N)c2[nH]c(COCC)nc2c1COCCC(C)C
InChIInChI=1S/C19H28N4O2/c1-5-7-8-15-14(11-25-10-9-13(3)4)17-18(19(20)21-15)23-16(22-17)12-24-6-2/h5,7-8,13H,1,6,9-12H2,2-4H3,(H2,20,21)(H,22,23)/b8-7-
InChIKeyIPDVCIDRSDFTLZ-FPLPWBNLSA-N
XLogP3.84
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine (CID 170083339) is 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine is C=C/C=C\c1nc(N)c2[nH]c(COCC)nc2c1COCCC(C)C.
What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine?
The InChIKey is IPDVCIDRSDFTLZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-5-7-8-15-14(11-25-10-9-13(3)4)17-18(19(20)21-15)23-16(22-17)12-24-6-2/h5,7-8,13H,1,6,9-12H2,2-4H3,(H2,20,21)(H,22,23)/b8-7-.
What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine?
6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine has a molecular weight of 344.46 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z)-buta-1,3-dienyl]-2-(ethoxymethyl)-7-(3-methylbutoxymethyl)-3H-imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 170083339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).