tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

C25H46IN4O4P — CID 145047885

IUPACtert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOCCOCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C25H46IN4O4P/c1-24(2,3)34-23(31)29(7)12-11-28(6)16-20-17-30(35-26)27-22(20)19-9-10-25(4,5)21(15-19)18-33-14-13-32-8/h17,19,21,35H,9-16,18H2,1-8H3
InChIKeyUWOKCSNXZPCRSM-UHFFFAOYSA-N
MW624.55 g/mol
LogP5.55
Rot. Bonds12

About tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 145047885) has the molecular formula C25H46IN4O4P and a molecular weight of 624.55 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID145047885
Molecular FormulaC25H46IN4O4P
Molecular Weight624.55 g/mol
Exact Mass624.23
IUPAC Nametert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOCCOCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C
InChIInChI=1S/C25H46IN4O4P/c1-24(2,3)34-23(31)29(7)12-11-28(6)16-20-17-30(35-26)27-22(20)19-9-10-25(4,5)21(15-19)18-33-14-13-32-8/h17,19,21,35H,9-16,18H2,1-8H3
InChIKeyUWOKCSNXZPCRSM-UHFFFAOYSA-N
XLogP5.55
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 145047885) is tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is COCCOCC1CC(c2nn(PI)cc2CN(C)CCN(C)C(=O)OC(C)(C)C)CCC1(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is UWOKCSNXZPCRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46IN4O4P/c1-24(2,3)34-23(31)29(7)12-11-28(6)16-20-17-30(35-26)27-22(20)19-9-10-25(4,5)21(15-19)18-33-14-13-32-8/h17,19,21,35H,9-16,18H2,1-8H3.
What are the key properties of tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 624.55 g/mol, XLogP of 5.55, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-iodophosphanyl-3-[3-(2-methoxyethoxymethyl)-4,4-dimethylcyclohexyl]pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 145047885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).