tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate

C28H41N5O4 — CID 143246186

IUPACtert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1cncn1Cc1cccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2COC2CCCCC2)c1
InChIInChI=1S/C28H41N5O4/c1-21-16-29-19-33(21)17-22-9-8-10-23(15-22)30-26(34)25-18-31(27(35)37-28(2,3)4)13-14-32(25)20-36-24-11-6-5-7-12-24/h8-10,15-16,19,24-25H,5-7,11-14,17-18,20H2,1-4H3,(H,30,34)
InChIKeyWTEZJZBBMHIZRL-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 143246186) has the molecular formula C28H41N5O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID143246186
Molecular FormulaC28H41N5O4
Molecular Weight511.67 g/mol
Exact Mass511.32
IUPAC Nametert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate
SMILESCc1cncn1Cc1cccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2COC2CCCCC2)c1
InChIInChI=1S/C28H41N5O4/c1-21-16-29-19-33(21)17-22-9-8-10-23(15-22)30-26(34)25-18-31(27(35)37-28(2,3)4)13-14-32(25)20-36-24-11-6-5-7-12-24/h8-10,15-16,19,24-25H,5-7,11-14,17-18,20H2,1-4H3,(H,30,34)
InChIKeyWTEZJZBBMHIZRL-UHFFFAOYSA-N
XLogP4.41
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;ditert-butyl 2-carbonochloridoylpiperazine-1,4-dicarboxylate;ditert-butyl 2-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1,4-dicarboxylate
CID 160795312
tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
CID 101211732
tert-butyl 3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidine-1-carboxylate
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tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
tert-butyl 3-[(3-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 51255258
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
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tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38583979
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 3-(3-cyclobutylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114720084
tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158234414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate (CID 143246186) is tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate is Cc1cncn1Cc1cccc(NC(=O)C2CN(C(=O)OC(C)(C)C)CCN2COC2CCCCC2)c1.
What is the InChIKey of tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is WTEZJZBBMHIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O4/c1-21-16-29-19-33(21)17-22-9-8-10-23(15-22)30-26(34)25-18-31(27(35)37-28(2,3)4)13-14-32(25)20-36-24-11-6-5-7-12-24/h8-10,15-16,19,24-25H,5-7,11-14,17-18,20H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexyloxymethyl)-3-[[3-[(5-methylimidazol-1-yl)methyl]phenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 143246186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).