4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide

C20H34N6O2 — CID 53181734

IUPAC4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(n2c(C)nc(C(=O)NCCN3CCCCC3)c2C)CC1
InChIInChI=1S/C20H34N6O2/c1-15-18(19(27)22-9-14-24-10-5-4-6-11-24)23-16(2)26(15)17-7-12-25(13-8-17)20(28)21-3/h17H,4-14H2,1-3H3,(H,21,28)(H,22,27)
InChIKeyDTPGVXDYWGQIND-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.69
Rot. Bonds5

About 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide

4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 53181734) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide
PubChem CID53181734
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide
SMILESCNC(=O)N1CCC(n2c(C)nc(C(=O)NCCN3CCCCC3)c2C)CC1
InChIInChI=1S/C20H34N6O2/c1-15-18(19(27)22-9-14-24-10-5-4-6-11-24)23-16(2)26(15)17-7-12-25(13-8-17)20(28)21-3/h17H,4-14H2,1-3H3,(H,21,28)(H,22,27)
InChIKeyDTPGVXDYWGQIND-UHFFFAOYSA-N
XLogP1.69
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 3794582
1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
CID 4860011
1,3-dimethyl-8-piperidin-1-yl-7-{3-[(2E)-piperidin-2-ylideneamino]propyl}-3,7-dihydro-1H-purine-2,6-dione
CID 6603418
3,7-Dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 657695
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)-1H-purine-2,6(3H,7H)-dione
CID 11256492
8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 12050562
8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 24750280
8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724249
US9051329, Example 5
CID 71203758
1,3-dimethyl-8-piperidin-1-yl-7-{2-[(2E)-pyrrolidin-2-ylideneamino]ethyl}-3,7-dihydro-1H-purine-2,6-dione
CID 2965257
8-[(2-Ethylpiperidyl)methyl]-1,3-dimethyl-7-propyl-1,3,7-trihydropurine-2,6-di one
CID 2990652
7-Hexyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 3239259

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide (CID 53181734) is 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide is CNC(=O)N1CCC(n2c(C)nc(C(=O)NCCN3CCCCC3)c2C)CC1.
What is the InChIKey of 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide?
The InChIKey is DTPGVXDYWGQIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-15-18(19(27)22-9-14-24-10-5-4-6-11-24)23-16(2)26(15)17-7-12-25(13-8-17)20(28)21-3/h17H,4-14H2,1-3H3,(H,21,28)(H,22,27).
What are the key properties of 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide?
4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-4-(2-piperidin-1-ylethylcarbamoyl)imidazol-1-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 53181734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).