3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one

C23H29N5O — CID 11811243

IUPAC3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(C)c2ccc(N)cc2)CC1
InChIInChI=1S/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3
InChIKeyTZEFQFYCDCRNCY-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.75
Rot. Bonds5

About 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one

3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 11811243) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one
PubChem CID11811243
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(C)c2ccc(N)cc2)CC1
InChIInChI=1S/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3
InChIKeyTZEFQFYCDCRNCY-UHFFFAOYSA-N
XLogP3.75
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one (CID 11811243) is 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one is Cc1nc2cnccc2n1CC1CCN(C(=O)CC(C)c2ccc(N)cc2)CC1.
What is the InChIKey of 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is TZEFQFYCDCRNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-16(19-3-5-20(24)6-4-19)13-23(29)27-11-8-18(9-12-27)15-28-17(2)26-21-14-25-10-7-22(21)28/h3-7,10,14,16,18H,8-9,11-13,15,24H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one?
3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 391.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 11811243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).