tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate

C27H38ClN3O2 — CID 67226194

IUPACtert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CCCc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-25-21(9-7-15-29(4)5)8-6-10-24(25)22-11-13-23(28)14-12-22/h6,8,10-14H,7,9,15-20H2,1-5H3
InChIKeySJSXXYQJHANIQG-UHFFFAOYSA-N
MW472.07 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 67226194) has the molecular formula C27H38ClN3O2 and a molecular weight of 472.07 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID67226194
Molecular FormulaC27H38ClN3O2
Molecular Weight472.07 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CCCc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-25-21(9-7-15-29(4)5)8-6-10-24(25)22-11-13-23(28)14-12-22/h6,8,10-14H,7,9,15-20H2,1-5H3
InChIKeySJSXXYQJHANIQG-UHFFFAOYSA-N
XLogP5.55
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.07
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
1-{4-[(4-Chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethan-1-one
CID 14070361
tert-Butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine-1-carboxylate
CID 66713018
1-Carboethoxy-4-(4-chlorobenzyl)piperazine
CID 783165
1-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 8904035
4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
tert-butyl (1R)-7-chloro-1-[(E)-2-(4-fluorophenyl)ethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952662
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
Ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
CID 12799015
1-[[2-(4-Chlorophenyl)phenyl]methyl]-4-methylpiperazine
CID 57404058
4-[(4-Chlorophenyl)-phenylmethyl]piperazine-1-carboxylic acid
CID 57513881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate (CID 67226194) is tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate is CN(C)CCCc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is SJSXXYQJHANIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-25-21(9-7-15-29(4)5)8-6-10-24(25)22-11-13-23(28)14-12-22/h6,8,10-14H,7,9,15-20H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 472.07 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-chlorophenyl)-6-[3-(dimethylamino)propyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67226194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).