ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate

C22H32N4O2 — CID 138657004

IUPACethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1
InChIInChI=1S/C22H32N4O2/c1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25/h6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24)
InChIKeyQBWAHYSMQOYMNM-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.90
Rot. Bonds5

About ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 138657004) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
PubChem CID138657004
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Nameethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1
InChIInChI=1S/C22H32N4O2/c1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25/h6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24)
InChIKeyQBWAHYSMQOYMNM-UHFFFAOYSA-N
XLogP3.90
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
CID 138657003
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
3-N-[1-cyclohexyl-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600976
ethyl 1-[(4-hydroxy-3-nitrophenyl)methyl]piperidine-4-carboxylate
CID 6456240
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
4-[2-amino-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728584
ethyl (3R)-1-(1H-indazol-6-ylmethyl)piperidine-3-carboxylate
CID 124568084
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate (CID 138657004) is ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(N)nc3cc(CN4CCCCC4)ccc32)CC1.
What is the InChIKey of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is QBWAHYSMQOYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-28-21(27)17-7-9-18(10-8-17)26-20-11-6-16(14-19(20)24-22(26)23)15-25-12-4-3-5-13-25/h6,11,14,17-18H,2-5,7-10,12-13,15H2,1H3,(H2,23,24).
What are the key properties of ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-5-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 138657004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).