1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea

C23H34N6O4 — CID 58833647

IUPAC1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea
SMILESCCOCc1nc2c(N)nc3cc(OCCNC(=O)NC(C)C)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C23H34N6O4/c1-6-32-12-18-28-19-20(29(18)13-23(4,5)31)16-8-7-15(11-17(16)27-21(19)24)33-10-9-25-22(30)26-14(2)3/h7-8,11,14,31H,6,9-10,12-13H2,1-5H3,(H2,24,27)(H2,25,26,30)
InChIKeyRXLHWTHLDUQSEM-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.56
Rot. Bonds10

About 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea

1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea (PubChem CID 58833647) has the molecular formula C23H34N6O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea
PubChem CID58833647
Molecular FormulaC23H34N6O4
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea
SMILESCCOCc1nc2c(N)nc3cc(OCCNC(=O)NC(C)C)ccc3c2n1CC(C)(C)O
InChIInChI=1S/C23H34N6O4/c1-6-32-12-18-28-19-20(29(18)13-23(4,5)31)16-8-7-15(11-17(16)27-21(19)24)33-10-9-25-22(30)26-14(2)3/h7-8,11,14,31H,6,9-10,12-13H2,1-5H3,(H2,24,27)(H2,25,26,30)
InChIKeyRXLHWTHLDUQSEM-UHFFFAOYSA-N
XLogP2.56
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea (CID 58833647) is 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea is CCOCc1nc2c(N)nc3cc(OCCNC(=O)NC(C)C)ccc3c2n1CC(C)(C)O.
What is the InChIKey of 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea?
The InChIKey is RXLHWTHLDUQSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O4/c1-6-32-12-18-28-19-20(29(18)13-23(4,5)31)16-8-7-15(11-17(16)27-21(19)24)33-10-9-25-22(30)26-14(2)3/h7-8,11,14,31H,6,9-10,12-13H2,1-5H3,(H2,24,27)(H2,25,26,30).
What are the key properties of 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea?
1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea has a molecular weight of 458.56 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]oxyethyl]-3-propan-2-ylurea is sourced from PubChem (CID 58833647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).