tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate

C21H42N6O2 — CID 167905584

IUPACtert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate
SMILESCCCC(C)(NCCCC(C)C)c1nnnn1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O2/c1-8-13-21(7,23-15-11-12-17(2)3)18-24-25-26-27(18)16-10-9-14-22-19(28)29-20(4,5)6/h17,23H,8-16H2,1-7H3,(H,22,28)
InChIKeyDZQWXKHBRXPQIN-UHFFFAOYSA-N
MW410.61 g/mol
LogP4.02
Rot. Bonds13

About tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate

tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate (PubChem CID 167905584) has the molecular formula C21H42N6O2 and a molecular weight of 410.61 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate
PubChem CID167905584
Molecular FormulaC21H42N6O2
Molecular Weight410.61 g/mol
Exact Mass410.34
IUPAC Nametert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate
SMILESCCCC(C)(NCCCC(C)C)c1nnnn1CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H42N6O2/c1-8-13-21(7,23-15-11-12-17(2)3)18-24-25-26-27(18)16-10-9-14-22-19(28)29-20(4,5)6/h17,23H,8-16H2,1-7H3,(H,22,28)
InChIKeyDZQWXKHBRXPQIN-UHFFFAOYSA-N
XLogP4.02
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate (CID 167905584) is tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate is CCCC(C)(NCCCC(C)C)c1nnnn1CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate?
The InChIKey is DZQWXKHBRXPQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6O2/c1-8-13-21(7,23-15-11-12-17(2)3)18-24-25-26-27(18)16-10-9-14-22-19(28)29-20(4,5)6/h17,23H,8-16H2,1-7H3,(H,22,28).
What are the key properties of tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate?
tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate has a molecular weight of 410.61 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[2-(4-methylpentylamino)pentan-2-yl]tetrazol-1-yl]butyl]carbamate is sourced from PubChem (CID 167905584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).