2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate

C30H54N4O7 — CID 131985912

IUPAC2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCOCCOCC1(COCCOCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1
InChIInChI=1S/C30H54N4O7/c1-5-36-17-19-38-23-30(24-39-20-18-37-6-2)12-10-25(11-13-30)28-26(21-33(4)14-16-41-29(35)31-3)22-34(32-28)27-9-7-8-15-40-27/h22,25,27H,5-21,23-24H2,1-4H3,(H,31,35)
InChIKeyXMJRSIGIZKJUHS-UHFFFAOYSA-N
MW582.78 g/mol
LogP4.12
Rot. Bonds19

About 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate

2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (PubChem CID 131985912) has the molecular formula C30H54N4O7 and a molecular weight of 582.78 g/mol. Its IUPAC name is 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
PubChem CID131985912
Molecular FormulaC30H54N4O7
Molecular Weight582.78 g/mol
Exact Mass582.40
IUPAC Name2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCOCCOCC1(COCCOCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1
InChIInChI=1S/C30H54N4O7/c1-5-36-17-19-38-23-30(24-39-20-18-37-6-2)12-10-25(11-13-30)28-26(21-33(4)14-16-41-29(35)31-3)22-34(32-28)27-9-7-8-15-40-27/h22,25,27H,5-21,23-24H2,1-4H3,(H,31,35)
InChIKeyXMJRSIGIZKJUHS-UHFFFAOYSA-N
XLogP4.12
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.78
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (CID 131985912) is 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is CCOCCOCC1(COCCOCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1.
What is the InChIKey of 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The InChIKey is XMJRSIGIZKJUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N4O7/c1-5-36-17-19-38-23-30(24-39-20-18-37-6-2)12-10-25(11-13-30)28-26(21-33(4)14-16-41-29(35)31-3)22-34(32-28)27-9-7-8-15-40-27/h22,25,27H,5-21,23-24H2,1-4H3,(H,31,35).
What are the key properties of 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate has a molecular weight of 582.78 g/mol, XLogP of 4.12, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4,4-bis(2-ethoxyethoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is sourced from PubChem (CID 131985912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).