tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate

C21H28Cl2N6O4 — CID 58502058

IUPACtert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28Cl2N6O4/c1-5-27(14-11-9-13(10-12-14)24-18(30)33-21(2,3)4)19(31)29-20(32)28(25-26-29)17-15(22)7-6-8-16(17)23/h6-8,13-14H,5,9-12H2,1-4H3,(H,24,30)
InChIKeyRVFYCLFHCVUZOA-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate (PubChem CID 58502058) has the molecular formula C21H28Cl2N6O4 and a molecular weight of 499.40 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate
PubChem CID58502058
Molecular FormulaC21H28Cl2N6O4
Molecular Weight499.40 g/mol
Exact Mass498.15
IUPAC Nametert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H28Cl2N6O4/c1-5-27(14-11-9-13(10-12-14)24-18(30)33-21(2,3)4)19(31)29-20(32)28(25-26-29)17-15(22)7-6-8-16(17)23/h6-8,13-14H,5,9-12H2,1-4H3,(H,24,30)
InChIKeyRVFYCLFHCVUZOA-UHFFFAOYSA-N
XLogP3.86
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate (CID 58502058) is tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate?
The InChIKey is RVFYCLFHCVUZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N6O4/c1-5-27(14-11-9-13(10-12-14)24-18(30)33-21(2,3)4)19(31)29-20(32)28(25-26-29)17-15(22)7-6-8-16(17)23/h6-8,13-14H,5,9-12H2,1-4H3,(H,24,30).
What are the key properties of tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate has a molecular weight of 499.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carbonyl]-ethylamino]cyclohexyl]carbamate is sourced from PubChem (CID 58502058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).