methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

C25H38N6O3 — CID 71712328

IUPACmethyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIInChI=1S/C25H38N6O3/c1-18(2)23-27-21-6-4-5-20(22(21)28-23)24(32)26-17-19-7-9-29(10-8-19)11-12-30-13-15-31(16-14-30)25(33)34-3/h4-6,18-19H,7-17H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyVGWMVWNOQKELRE-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.51
Rot. Bonds7

About methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate

methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 71712328) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID71712328
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Namemethyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIInChI=1S/C25H38N6O3/c1-18(2)23-27-21-6-4-5-20(22(21)28-23)24(32)26-17-19-7-9-29(10-8-19)11-12-30-13-15-31(16-14-30)25(33)34-3/h4-6,18-19H,7-17H2,1-3H3,(H,26,32)(H,27,28)
InChIKeyVGWMVWNOQKELRE-UHFFFAOYSA-N
XLogP2.51
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[[1-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71712327
N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71714541
2-propan-2-yl-N-[[1-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 46932688
N-[[1-[[1-[(2-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 66810936
N-[[1-[[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 71811713
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-indazole-7-carboxamide
CID 71879940
2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 71714544
tert-butyl 2-[[4-[[(2-tert-butyl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 151390789
N-[(1-butylpiperidin-4-yl)methyl]-2-methoxy-1H-indole-3-carboxamide;hydrochloride
CID 67829601
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 71879874

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate (CID 71712328) is methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1.
What is the InChIKey of methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is VGWMVWNOQKELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O3/c1-18(2)23-27-21-6-4-5-20(22(21)28-23)24(32)26-17-19-7-9-29(10-8-19)11-12-30-13-15-31(16-14-30)25(33)34-3/h4-6,18-19H,7-17H2,1-3H3,(H,26,32)(H,27,28).
What are the key properties of methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate?
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 470.62 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 71712328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).