tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate

C32H36N4O4 — CID 118516021

IUPACtert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C32H36N4O4/c1-5-36-27-22-23(28(37)34-18-20-35(21-19-34)30(38)40-31(2,3)4)16-17-26(27)33-29(36)32(39,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,22,39H,5,18-21H2,1-4H3
InChIKeyICIUDIGTJFXAPK-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate (PubChem CID 118516021) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
PubChem CID118516021
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Nametert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc21
InChIInChI=1S/C32H36N4O4/c1-5-36-27-22-23(28(37)34-18-20-35(21-19-34)30(38)40-31(2,3)4)16-17-26(27)33-29(36)32(39,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,22,39H,5,18-21H2,1-4H3
InChIKeyICIUDIGTJFXAPK-UHFFFAOYSA-N
XLogP5.03
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-morpholin-4-ylmethanone
CID 126726272
2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid
CID 118515965
N-(2-acetamidoethyl)-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 118515855
3-ethyl-2-[hydroxy(diphenyl)methyl]-N-[(2S)-2-hydroxy-3-methoxypropyl]benzimidazole-5-carboxamide
CID 126726531
N-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2-hydroxyacetamide
CID 126729861
3-ethyl-N-[(2S)-3-fluoro-2-hydroxypropyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 126726534
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]-2,2-difluoro-N-methylacetamide
CID 126729829
3-ethyl-N-[(2R)-4-fluoro-2-hydroxy-4-methylpentyl]-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
CID 135290976
[1-ethyl-6-(3-methylsulfonylphenoxy)benzimidazol-2-yl]-diphenylmethanol
CID 155392012
[1-ethyl-6-(1-ethylpyrazol-4-yl)benzimidazol-2-yl]-diphenylmethanol
CID 118519218
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
CID 158998587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate (CID 118516021) is tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc21.
What is the InChIKey of tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is ICIUDIGTJFXAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-5-36-27-22-23(28(37)34-18-20-35(21-19-34)30(38)40-31(2,3)4)16-17-26(27)33-29(36)32(39,24-12-8-6-9-13-24)25-14-10-7-11-15-25/h6-17,22,39H,5,18-21H2,1-4H3.
What are the key properties of tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 540.66 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 118516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).