tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate

C21H35N3O3 — CID 167614379

IUPACtert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
SMILESCCCOc1ccc(N2CCN(CCN(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O3/c1-6-17-26-19-9-7-18(8-10-19)24-15-13-23(14-16-24)12-11-22(5)20(25)27-21(2,3)4/h7-10H,6,11-17H2,1-5H3
InChIKeyLNJCGTBXWDMXAV-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.46
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate

tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate (PubChem CID 167614379) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
PubChem CID167614379
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Nametert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
SMILESCCCOc1ccc(N2CCN(CCN(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H35N3O3/c1-6-17-26-19-9-7-18(8-10-19)24-15-13-23(14-16-24)12-11-22(5)20(25)27-21(2,3)4/h7-10H,6,11-17H2,1-5H3
InChIKeyLNJCGTBXWDMXAV-UHFFFAOYSA-N
XLogP3.46
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
2,2,2-trifluoro-N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]ethanamine
CID 20770582
tert-butyl N-methyl-N-[3-(4-piperazin-1-ylphenoxy)pentyl]carbamate
CID 71214243
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
CID 166148008
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
2-chloro-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]prop-2-en-1-amine
CID 20770619
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815
3-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]benzoic acid
CID 166174882
tert-butyl N-[2-(3,5-difluorophenoxy)ethyl]-N-methylcarbamate
CID 146282121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate (CID 167614379) is tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate is CCCOc1ccc(N2CCN(CCN(C)C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate?
The InChIKey is LNJCGTBXWDMXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-6-17-26-19-9-7-18(8-10-19)24-15-13-23(14-16-24)12-11-22(5)20(25)27-21(2,3)4/h7-10H,6,11-17H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate has a molecular weight of 377.53 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 167614379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).