1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane

C40H68N4O2 — CID 91516460

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1
InChIInChI=1S/C27H38N2.C9H18N2O2.2C2H6/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-2/h9-16,18-21H,17H2,1-8H3;10H,4-7H2,1-3H3;2*1-2H3
InChIKeyITZXYDUPIJLJKS-UHFFFAOYSA-N
MW637.01 g/mol
LogP10.81
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane (PubChem CID 91516460) has the molecular formula C40H68N4O2 and a molecular weight of 637.01 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane
PubChem CID91516460
Molecular FormulaC40H68N4O2
Molecular Weight637.01 g/mol
Exact Mass636.53
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1
InChIInChI=1S/C27H38N2.C9H18N2O2.2C2H6/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-2/h9-16,18-21H,17H2,1-8H3;10H,4-7H2,1-3H3;2*1-2H3
InChIKeyITZXYDUPIJLJKS-UHFFFAOYSA-N
XLogP10.81
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
4-O,7-O-ditert-butyl 1-O-propan-2-yl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 58918460
tert-butyl 4-(2-methylpropanoyl)piperazine-1-carboxylate;2-methyl-1-piperazin-1-ylpropan-1-one
CID 159250302
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 1,4-diazocane-1-carboxylate
CID 57366413
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(3-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-difluoro-2-nitrobenzene
CID 161252415
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane (CID 91516460) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCNCC1.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane?
The InChIKey is ITZXYDUPIJLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2.C9H18N2O2.2C2H6/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-9(2,3)13-8(12)11-6-4-10-5-7-11;2*1-2/h9-16,18-21H,17H2,1-8H3;10H,4-7H2,1-3H3;2*1-2H3.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane has a molecular weight of 637.01 g/mol, XLogP of 10.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;tert-butyl piperazine-1-carboxylate;ethane is sourced from PubChem (CID 91516460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).