tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate

C21H35N3O3 — CID 71214243

IUPACtert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate
SMILESCCC(CCN(C)C(=O)OC(C)(C)C)Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H35N3O3/c1-6-18(11-14-23(5)20(25)27-21(2,3)4)26-19-9-7-17(8-10-19)24-15-12-22-13-16-24/h7-10,18,22H,6,11-16H2,1-5H3
InChIKeyNSZXWZYNVVDQJQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.51
Rot. Bonds7

About tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate

tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate (PubChem CID 71214243) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate
PubChem CID71214243
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nametert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate
SMILESCCC(CCN(C)C(=O)OC(C)(C)C)Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H35N3O3/c1-6-18(11-14-23(5)20(25)27-21(2,3)4)26-19-9-7-17(8-10-19)24-15-12-22-13-16-24/h7-10,18,22H,6,11-16H2,1-5H3
InChIKeyNSZXWZYNVVDQJQ-UHFFFAOYSA-N
XLogP3.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate (CID 71214243) is tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate is CCC(CCN(C)C(=O)OC(C)(C)C)Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate?
The InChIKey is NSZXWZYNVVDQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-6-18(11-14-23(5)20(25)27-21(2,3)4)26-19-9-7-17(8-10-19)24-15-12-22-13-16-24/h7-10,18,22H,6,11-16H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate?
tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate is sourced from PubChem (CID 71214243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).