benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate

C26H38N4O6 — CID 146445866

IUPACbenzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate
SMILESCCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N4O6/c1-5-33-15-16-34-23-22(28-24(31)35-18-19-9-7-6-8-10-19)17-30(29-23)21-13-11-20(12-14-21)27-25(32)36-26(2,3)4/h6-10,17,20-21H,5,11-16,18H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyYUZKJGMXNVWCDP-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.06
Rot. Bonds10

About benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate

benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146445866) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate
PubChem CID146445866
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Namebenzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate
SMILESCCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1NC(=O)OCc1ccccc1
InChIInChI=1S/C26H38N4O6/c1-5-33-15-16-34-23-22(28-24(31)35-18-19-9-7-6-8-10-19)17-30(29-23)21-13-11-20(12-14-21)27-25(32)36-26(2,3)4/h6-10,17,20-21H,5,11-16,18H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyYUZKJGMXNVWCDP-UHFFFAOYSA-N
XLogP5.06
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate with MolForge

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Related Compounds

benzyl N-[3-(3-ethoxypropoxy)-1-(4-oxocyclohexyl)pyrazol-4-yl]carbamate
CID 146446353
3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid
CID 153467188
benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride
CID 146446084
benzyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propyl]carbamate
CID 146599653
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(oxetan-3-yloxy)pyrazol-4-yl]carbamate
CID 135342014
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate (CID 146445866) is benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate is CCOCCOc1nn(C2CCC(NC(=O)OC(C)(C)C)CC2)cc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is YUZKJGMXNVWCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-5-33-15-16-34-23-22(28-24(31)35-18-19-9-7-6-8-10-19)17-30(29-23)21-13-11-20(12-14-21)27-25(32)36-26(2,3)4/h6-10,17,20-21H,5,11-16,18H2,1-4H3,(H,27,32)(H,28,31).
What are the key properties of benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate?
benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 502.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 146445866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).