2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

C20H27ClN6O4 — CID 2944922

IUPAC2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCOCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H27ClN6O4/c1-26(17(28)14-30-2)20(10-4-3-5-11-20)18-23-24-25-27(18)12-13-31-19(29)22-16-8-6-15(21)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,22,29)
InChIKeyQLOOVILNSIMALG-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.84
Rot. Bonds8

About 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (PubChem CID 2944922) has the molecular formula C20H27ClN6O4 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
PubChem CID2944922
Molecular FormulaC20H27ClN6O4
Molecular Weight450.93 g/mol
Exact Mass450.18
IUPAC Name2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCOCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H27ClN6O4/c1-26(17(28)14-30-2)20(10-4-3-5-11-20)18-23-24-25-27(18)12-13-31-19(29)22-16-8-6-15(21)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,22,29)
InChIKeyQLOOVILNSIMALG-UHFFFAOYSA-N
XLogP2.84
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (CID 2944922) is 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is COCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The InChIKey is QLOOVILNSIMALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O4/c1-26(17(28)14-30-2)20(10-4-3-5-11-20)18-23-24-25-27(18)12-13-31-19(29)22-16-8-6-15(21)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,22,29).
What are the key properties of 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate has a molecular weight of 450.93 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(2-methoxyacetyl)-methylamino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 2944922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).