tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate

C20H31ClN2O2 — CID 146478797

IUPACtert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCCc1cc(Cl)cc(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H31ClN2O2/c1-7-16-11-17(21)10-14(2)18(16)13-22-8-9-23(12-15(22)3)19(24)25-20(4,5)6/h10-11,15H,7-9,12-13H2,1-6H3
InChIKeyQHQKBVXPUVNGJF-UHFFFAOYSA-N
MW366.93 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 146478797) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
PubChem CID146478797
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCCc1cc(Cl)cc(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C20H31ClN2O2/c1-7-16-11-17(21)10-14(2)18(16)13-22-8-9-23(12-15(22)3)19(24)25-20(4,5)6/h10-11,15H,7-9,12-13H2,1-6H3
InChIKeyQHQKBVXPUVNGJF-UHFFFAOYSA-N
XLogP4.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate (CID 146478797) is tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate is CCc1cc(Cl)cc(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QHQKBVXPUVNGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c1-7-16-11-17(21)10-14(2)18(16)13-22-8-9-23(12-15(22)3)19(24)25-20(4,5)6/h10-11,15H,7-9,12-13H2,1-6H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 366.93 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146478797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).