1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide

C25H28N6O — CID 21193195

IUPAC1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C25H28N6O/c1-19-3-2-4-22(13-19)29-25(24(27)32)9-11-30(12-10-25)17-23-15-28-18-31(23)16-21-7-5-20(14-26)6-8-21/h2-8,13,15,18,29H,9-12,16-17H2,1H3,(H2,27,32)
InChIKeyIEQIVRIWHAYBKB-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.04
Rot. Bonds7

About 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide

1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide (PubChem CID 21193195) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
PubChem CID21193195
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide
SMILESCc1cccc(NC2(C(N)=O)CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C25H28N6O/c1-19-3-2-4-22(13-19)29-25(24(27)32)9-11-30(12-10-25)17-23-15-28-18-31(23)16-21-7-5-20(14-26)6-8-21/h2-8,13,15,18,29H,9-12,16-17H2,1H3,(H2,27,32)
InChIKeyIEQIVRIWHAYBKB-UHFFFAOYSA-N
XLogP3.04
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide (CID 21193195) is 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide is Cc1cccc(NC2(C(N)=O)CCN(Cc3cncn3Cc3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide?
The InChIKey is IEQIVRIWHAYBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-19-3-2-4-22(13-19)29-25(24(27)32)9-11-30(12-10-25)17-23-15-28-18-31(23)16-21-7-5-20(14-26)6-8-21/h2-8,13,15,18,29H,9-12,16-17H2,1H3,(H2,27,32).
What are the key properties of 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide?
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-(3-methylanilino)piperidine-4-carboxamide is sourced from PubChem (CID 21193195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).