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

C28H50N4O5 — CID 131985914

IUPAC2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCCOCC1(COCCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1
InChIInChI=1S/C28H50N4O5/c1-5-15-34-21-28(22-35-16-6-2)12-10-23(11-13-28)26-24(19-31(4)14-18-37-27(33)29-3)20-32(30-26)25-9-7-8-17-36-25/h20,23,25H,5-19,21-22H2,1-4H3,(H,29,33)
InChIKeyRPDRUXAQZJTOQQ-UHFFFAOYSA-N
MW522.73 g/mol
LogP4.87
Rot. Bonds15

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

2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (PubChem CID 131985914) has the molecular formula C28H50N4O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
PubChem CID131985914
Molecular FormulaC28H50N4O5
Molecular Weight522.73 g/mol
Exact Mass522.38
IUPAC Name2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate
SMILESCCCOCC1(COCCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1
InChIInChI=1S/C28H50N4O5/c1-5-15-34-21-28(22-35-16-6-2)12-10-23(11-13-28)26-24(19-31(4)14-18-37-27(33)29-3)20-32(30-26)25-9-7-8-17-36-25/h20,23,25H,5-19,21-22H2,1-4H3,(H,29,33)
InChIKeyRPDRUXAQZJTOQQ-UHFFFAOYSA-N
XLogP4.87
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate (CID 131985914) is 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is CCCOCC1(COCCC)CCC(c2nn(C3CCCCO3)cc2CN(C)CCOC(=O)NC)CC1.
What is the InChIKey of 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
The InChIKey is RPDRUXAQZJTOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N4O5/c1-5-15-34-21-28(22-35-16-6-2)12-10-23(11-13-28)26-24(19-31(4)14-18-37-27(33)29-3)20-32(30-26)25-9-7-8-17-36-25/h20,23,25H,5-19,21-22H2,1-4H3,(H,29,33).
What are the key properties of 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate?
2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate has a molecular weight of 522.73 g/mol, XLogP of 4.87, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4,4-bis(propoxymethyl)cyclohexyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl N-methylcarbamate is sourced from PubChem (CID 131985914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).