ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate

C25H36N6O4 — CID 53085172

IUPACethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)NCCn2nnc3cc(C(=O)N4CCCCC4)ccc32)CC1
InChIInChI=1S/C25H36N6O4/c1-2-35-24(33)19-8-6-18(7-9-19)17-27-25(34)26-12-15-31-22-11-10-20(16-21(22)28-29-31)23(32)30-13-4-3-5-14-30/h10-11,16,18-19H,2-9,12-15,17H2,1H3,(H2,26,27,34)
InChIKeyNSQYUEQQWXLVJU-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.73
Rot. Bonds8

About ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 53085172) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
PubChem CID53085172
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Nameethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)NCCn2nnc3cc(C(=O)N4CCCCC4)ccc32)CC1
InChIInChI=1S/C25H36N6O4/c1-2-35-24(33)19-8-6-18(7-9-19)17-27-25(34)26-12-15-31-22-11-10-20(16-21(22)28-29-31)23(32)30-13-4-3-5-14-30/h10-11,16,18-19H,2-9,12-15,17H2,1H3,(H2,26,27,34)
InChIKeyNSQYUEQQWXLVJU-UHFFFAOYSA-N
XLogP2.73
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
CID 31463500
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969
1-[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53085163
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
ethyl 1-(2-methyl-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 110766273
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 1-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carbonyl)piperidine-3-carboxylate
CID 46355194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate (CID 53085172) is ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)NCCn2nnc3cc(C(=O)N4CCCCC4)ccc32)CC1.
What is the InChIKey of ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is NSQYUEQQWXLVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-2-35-24(33)19-8-6-18(7-9-19)17-27-25(34)26-12-15-31-22-11-10-20(16-21(22)28-29-31)23(32)30-13-4-3-5-14-30/h10-11,16,18-19H,2-9,12-15,17H2,1H3,(H2,26,27,34).
What are the key properties of ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-(piperidine-1-carbonyl)benzotriazol-1-yl]ethylcarbamoylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 53085172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).