bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate

C46H64N10O3 — CID 70356309

IUPACbis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate
SMILESCCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.CCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.O
InChIInChI=1S/2C23H31N5O.H2O/c2*1-3-29-17-16-27-22-21(10-7-13-24-22)25-23(27)28(18-19-8-5-4-6-9-19)20-11-14-26(2)15-12-20;/h2*4-10,13,20H,3,11-12,14-18H2,1-2H3;1H2
InChIKeyCJIWCZDZWDLYGM-UHFFFAOYSA-N
MW805.09 g/mol
LogP6.31
Rot. Bonds16

About bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate

bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate (PubChem CID 70356309) has the molecular formula C46H64N10O3 and a molecular weight of 805.09 g/mol. Its IUPAC name is bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate.

Molecular Properties

Compound Namebis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate
PubChem CID70356309
Molecular FormulaC46H64N10O3
Molecular Weight805.09 g/mol
Exact Mass804.52
IUPAC Namebis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate
SMILESCCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.CCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.O
InChIInChI=1S/2C23H31N5O.H2O/c2*1-3-29-17-16-27-22-21(10-7-13-24-22)25-23(27)28(18-19-8-5-4-6-9-19)20-11-14-26(2)15-12-20;/h2*4-10,13,20H,3,11-12,14-18H2,1-2H3;1H2
InChIKeyCJIWCZDZWDLYGM-UHFFFAOYSA-N
XLogP6.31
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.09
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The IUPAC name of bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate (CID 70356309) is bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate.
What is the SMILES notation for bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The canonical SMILES for bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate is CCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.CCOCCn1c(N(Cc2ccccc2)C2CCN(C)CC2)nc2cccnc21.O.
What is the InChIKey of bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate?
The InChIKey is CJIWCZDZWDLYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H31N5O.H2O/c2*1-3-29-17-16-27-22-21(10-7-13-24-22)25-23(27)28(18-19-8-5-4-6-9-19)20-11-14-26(2)15-12-20;/h2*4-10,13,20H,3,11-12,14-18H2,1-2H3;1H2.
What are the key properties of bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate?
bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate has a molecular weight of 805.09 g/mol, XLogP of 6.31, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-3-(2-ethoxyethyl)-N-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridin-2-amine);hydrate is sourced from PubChem (CID 70356309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).