3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide

C22H27BrN4O — CID 18732890

IUPAC3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc(C)c(Br)c2)nc2cccnc21
InChIInChI=1S/C22H27BrN4O/c1-5-11-27-20(25-19-7-6-10-24-21(19)27)14-26(13-15(2)3)22(28)17-9-8-16(4)18(23)12-17/h6-10,12,15H,5,11,13-14H2,1-4H3
InChIKeyOFKNLHJGZQULIW-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.21
Rot. Bonds7

About 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide

3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (PubChem CID 18732890) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
PubChem CID18732890
Molecular FormulaC22H27BrN4O
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
SMILESCCCn1c(CN(CC(C)C)C(=O)c2ccc(C)c(Br)c2)nc2cccnc21
InChIInChI=1S/C22H27BrN4O/c1-5-11-27-20(25-19-7-6-10-24-21(19)27)14-26(13-15(2)3)22(28)17-9-8-16(4)18(23)12-17/h6-10,12,15H,5,11,13-14H2,1-4H3
InChIKeyOFKNLHJGZQULIW-UHFFFAOYSA-N
XLogP5.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide (CID 18732890) is 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide is CCCn1c(CN(CC(C)C)C(=O)c2ccc(C)c(Br)c2)nc2cccnc21.
What is the InChIKey of 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?
The InChIKey is OFKNLHJGZQULIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O/c1-5-11-27-20(25-19-7-6-10-24-21(19)27)14-26(13-15(2)3)22(28)17-9-8-16(4)18(23)12-17/h6-10,12,15H,5,11,13-14H2,1-4H3.
What are the key properties of 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide?
3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide has a molecular weight of 443.39 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(2-methylpropyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide is sourced from PubChem (CID 18732890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).