tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate

C22H30N4O3 — CID 17473905

IUPACtert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27)
InChIKeyDJIUODHUZQPYFO-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 17473905) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID17473905
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate
SMILESCC(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27)
InChIKeyDJIUODHUZQPYFO-UHFFFAOYSA-N
XLogP3.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-imidazol-1-ylbenzamide
CID 14664367
4-Imidazol-1-yl-N-(4-phenyl-piperazin-2-ylmethyl)-benzamide
CID 14998848
N-[3-(1H-imidazol-1-yl)propyl]-4-(pentanoylamino)benzamide
CID 2957684
N-(3-imidazol-1-ylpropyl)-4-(propanoylamino)benzamide
CID 2986294
N-(4-ethylphenyl)-3-(2-methylimidazol-1-yl)propanamide
CID 9551196
N-(4-tert-butylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 16014106
N-[(4-dimethylaminophenyl)methyl]-1-[2-(1H-imidazol-1-yl)-pyrimidin-4-yl]-2-piperidineacetamide
CID 16115345
3-(dimethylamino)-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzamide
CID 18112933
Methyl anti-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951683
Methyl syn-3-(1H-1-Imidazolyl)-3-[4-(phenylamino)phenyl]-2-methylpropanoate
CID 52951684
3-(4-anilinophenyl)-3-imidazol-1-yl-N,2,2-trimethylpropanamide
CID 71457689
3-(4-anilinophenyl)-N-ethyl-3-imidazol-1-yl-2,2-dimethylpropanamide
CID 71459598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate (CID 17473905) is tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate is CC(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is DJIUODHUZQPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(17-7-9-19(10-8-17)26-13-11-23-15-26)24-20(27)18-6-5-12-25(14-18)21(28)29-22(2,3)4/h7-11,13,15-16,18H,5-6,12,14H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-imidazol-1-ylphenyl)ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 17473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).