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

C28H32N6O — CID 10928775

IUPAC3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(Nc2ccc(N)cc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3
InChIKeyFZJJYTXTEUYVGC-UHFFFAOYSA-N
MW468.61 g/mol
LogP4.80
Rot. Bonds7

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

3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 10928775) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID10928775
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc2cnccc2n1CC1CCN(C(=O)CC(Nc2ccc(N)cc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3
InChIKeyFZJJYTXTEUYVGC-UHFFFAOYSA-N
XLogP4.80
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 10928775) is 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one is Cc1nc2cnccc2n1CC1CCN(C(=O)CC(Nc2ccc(N)cc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is FZJJYTXTEUYVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-20-31-26-18-30-14-11-27(26)34(20)19-21-12-15-33(16-13-21)28(35)17-25(22-5-3-2-4-6-22)32-24-9-7-23(29)8-10-24/h2-11,14,18,21,25,32H,12-13,15-17,19,29H2,1H3.
What are the key properties of 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one?
3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 468.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 10928775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).