tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate

C20H31ClN3O4+ — CID 9475072

IUPACtert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)22-9-8-18(25)24-12-10-23(11-13-24)14-15-27-17-6-4-16(21)5-7-17/h4-7H,8-15H2,1-3H3,(H,22,26)/p+1
InChIKeyVZQIEPOCHRRPRG-UHFFFAOYSA-O
MW412.94 g/mol
LogP1.36
Rot. Bonds7

About tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate (PubChem CID 9475072) has the molecular formula C20H31ClN3O4+ and a molecular weight of 412.94 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
PubChem CID9475072
Molecular FormulaC20H31ClN3O4+
Molecular Weight412.94 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)22-9-8-18(25)24-12-10-23(11-13-24)14-15-27-17-6-4-16(21)5-7-17/h4-7H,8-15H2,1-3H3,(H,22,26)/p+1
InChIKeyVZQIEPOCHRRPRG-UHFFFAOYSA-O
XLogP1.36
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
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tert-butyl N-[3-[4-[2-(4-chlorophenoxy)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
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tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
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[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913671
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
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tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
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tert-butyl 4-[3-[(4-chlorobenzoyl)amino]propanoyl]piperazine-1-carboxylate
CID 16617166
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl N-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-4-oxobutyl]carbamate
CID 55406068
tert-butyl N-[3-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543189
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate (CID 9475072) is tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate?
The InChIKey is VZQIEPOCHRRPRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30ClN3O4/c1-20(2,3)28-19(26)22-9-8-18(25)24-12-10-23(11-13-24)14-15-27-17-6-4-16(21)5-7-17/h4-7H,8-15H2,1-3H3,(H,22,26)/p+1.
What are the key properties of tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate has a molecular weight of 412.94 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[2-(4-chlorophenoxy)ethyl]piperazin-4-ium-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 9475072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).