tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

C20H24ClN5O4 — CID 42628363

IUPACtert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5O4/c1-20(2,3)30-19(29)26-9-7-25(8-10-26)18(28)16-15(22-12-23-16)17(27)24-14-6-4-5-13(21)11-14/h4-6,11-12H,7-10H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyDWOOHUXHUBAMHZ-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 42628363) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID42628363
Molecular FormulaC20H24ClN5O4
Molecular Weight433.90 g/mol
Exact Mass433.15
IUPAC Nametert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H24ClN5O4/c1-20(2,3)30-19(29)26-9-7-25(8-10-26)18(28)16-15(22-12-23-16)17(27)24-14-6-4-5-13(21)11-14/h4-6,11-12H,7-10H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyDWOOHUXHUBAMHZ-UHFFFAOYSA-N
XLogP3.01
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate
CID 158861986
4-N-(3-chlorophenyl)-5-N-[(2S)-1-hydroxypropan-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 46904059
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
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CID 46281514
N-(4-methoxyphenyl)-5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carboxamide
CID 16746608
tert-butyl 4-[[4-(1,2-oxazol-3-ylcarbamoyl)-1H-imidazole-5-carbonyl]amino]piperidine-1-carboxylate
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tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
N-(4-chlorophenyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carboxamide
CID 42601276
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
tert-butyl 4-[4-(3-chlorophenyl)-4-oxobutanoyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate (CID 42628363) is tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2[nH]cnc2C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is DWOOHUXHUBAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-20(2,3)30-19(29)26-9-7-25(8-10-26)18(28)16-15(22-12-23-16)17(27)24-14-6-4-5-13(21)11-14/h4-6,11-12H,7-10H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 433.90 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1H-imidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42628363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).