4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C29H33N5 — CID 100915242

IUPAC4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCc1cccc(-c2nc(C3CCNCC3)n(C)c2-c2ccnc(N[C@@H](C)c3ccccc3)c2)c1
InChIInChI=1S/C29H33N5/c1-20-8-7-11-24(18-20)27-28(34(3)29(33-27)23-12-15-30-16-13-23)25-14-17-31-26(19-25)32-21(2)22-9-5-4-6-10-22/h4-11,14,17-19,21,23,30H,12-13,15-16H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyFHGFWVPXAVPCED-NRFANRHFSA-N
MW451.62 g/mol
LogP6.10
Rot. Bonds6

About 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 100915242) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID100915242
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESCc1cccc(-c2nc(C3CCNCC3)n(C)c2-c2ccnc(N[C@@H](C)c3ccccc3)c2)c1
InChIInChI=1S/C29H33N5/c1-20-8-7-11-24(18-20)27-28(34(3)29(33-27)23-12-15-30-16-13-23)25-14-17-31-26(19-25)32-21(2)22-9-5-4-6-10-22/h4-11,14,17-19,21,23,30H,12-13,15-16H2,1-3H3,(H,31,32)/t21-/m0/s1
InChIKeyFHGFWVPXAVPCED-NRFANRHFSA-N
XLogP6.10
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 100915242) is 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is Cc1cccc(-c2nc(C3CCNCC3)n(C)c2-c2ccnc(N[C@@H](C)c3ccccc3)c2)c1.
What is the InChIKey of 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is FHGFWVPXAVPCED-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33N5/c1-20-8-7-11-24(18-20)27-28(34(3)29(33-27)23-12-15-30-16-13-23)25-14-17-31-26(19-25)32-21(2)22-9-5-4-6-10-22/h4-11,14,17-19,21,23,30H,12-13,15-16H2,1-3H3,(H,31,32)/t21-/m0/s1.
What are the key properties of 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 451.62 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(3-methylphenyl)-2-piperidin-4-ylimidazol-4-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 100915242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).