1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C25H27N5O4 — CID 46331417

IUPAC1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2nc3cccnc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27N5O4/c1-32-20-14-18(15-21(33-2)23(20)34-3)28-25(31)27-13-11-22-29-19-10-7-12-26-24(19)30(22)16-17-8-5-4-6-9-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H2,27,28,31)
InChIKeyQJCFDZXOBHUKQS-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.87
Rot. Bonds9

About 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 46331417) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID46331417
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2nc3cccnc3n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H27N5O4/c1-32-20-14-18(15-21(33-2)23(20)34-3)28-25(31)27-13-11-22-29-19-10-7-12-26-24(19)30(22)16-17-8-5-4-6-9-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H2,27,28,31)
InChIKeyQJCFDZXOBHUKQS-UHFFFAOYSA-N
XLogP3.87
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 50788032
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3-fluoro-4-methylphenyl)urea
CID 50788025
1-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 53021905
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-(3-methoxyphenyl)butanamide
CID 46360040
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-(3,5-dimethylphenyl)butanamide
CID 46360070
2-methoxy-N-[2-[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]ethyl]benzamide
CID 50843507
N-(4-methoxyphenyl)-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 20867188
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-2-methylpropanamide
CID 53020555
2-methoxy-N-[2-(3-propylimidazo[4,5-b]pyridin-2-yl)ethyl]benzamide
CID 71842723
N-[(3-fluorophenyl)methyl]-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445601
1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 46331417) is 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCc2nc3cccnc3n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is QJCFDZXOBHUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-32-20-14-18(15-21(33-2)23(20)34-3)28-25(31)27-13-11-22-29-19-10-7-12-26-24(19)30(22)16-17-8-5-4-6-9-17/h4-10,12,14-15H,11,13,16H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 461.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 46331417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).