tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate

C24H36ClN3O4 — CID 140721343

IUPACtert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCCc1cc(OC)c(CCC(=O)N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)cc1Cl
InChIInChI=1S/C24H36ClN3O4/c1-6-17-14-21(31-5)18(13-20(17)25)7-8-22(29)27-11-9-26(10-12-27)19-15-28(16-19)23(30)32-24(2,3)4/h13-14,19H,6-12,15-16H2,1-5H3
InChIKeyKBOCCKYNWYSCHY-UHFFFAOYSA-N
MW466.02 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 140721343) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
PubChem CID140721343
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Nametert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate
SMILESCCc1cc(OC)c(CCC(=O)N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)cc1Cl
InChIInChI=1S/C24H36ClN3O4/c1-6-17-14-21(31-5)18(13-20(17)25)7-8-22(29)27-11-9-26(10-12-27)19-15-28(16-19)23(30)32-24(2,3)4/h13-14,19H,6-12,15-16H2,1-5H3
InChIKeyKBOCCKYNWYSCHY-UHFFFAOYSA-N
XLogP3.61
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[2-[4-chloro-2-methoxy-5-[(1-methylcyclopropyl)methyl]anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylate
CID 144720257
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
tert-butyl 4-[3-(4,5-dichloro-2-iodophenyl)propanoyl]piperazine-1-carboxylate
CID 157397748
3-(4-chloro-2,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82648208
1-[3-[4-[2-(4-chloro-5-ethyl-2-methoxyphenyl)sulfanylacetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 123186870
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl 3-[4-(2-hydroxyethyl)piperazin-1-yl]azetidine-1-carboxylate
CID 170749015
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
tert-butyl 3-[2,3-dichloro-5-(2-hydroxyethyl)-6-methoxyphenyl]azetidine-1-carboxylate
CID 90376677

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate (CID 140721343) is tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate is CCc1cc(OC)c(CCC(=O)N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)cc1Cl.
What is the InChIKey of tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate?
The InChIKey is KBOCCKYNWYSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O4/c1-6-17-14-21(31-5)18(13-20(17)25)7-8-22(29)27-11-9-26(10-12-27)19-15-28(16-19)23(30)32-24(2,3)4/h13-14,19H,6-12,15-16H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 466.02 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-(5-chloro-4-ethyl-2-methoxyphenyl)propanoyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 140721343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).