tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride

C41H53Cl3N6O2 — CID 160668835

IUPACtert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(c2ccc(Cl)cc2)c2ccccn2)CC1.Cl.Clc1ccc(C(CCN2CCNCC2)c2ccccn2)cc1
InChIInChI=1S/C23H30ClN3O2.C18H22ClN3.ClH/c1-23(2,3)29-22(28)27-16-14-26(15-17-27)13-11-20(21-6-4-5-12-25-21)18-7-9-19(24)10-8-18;19-16-6-4-15(5-7-16)17(18-3-1-2-9-21-18)8-12-22-13-10-20-11-14-22;/h4-10,12,20H,11,13-17H2,1-3H3;1-7,9,17,20H,8,10-14H2;1H
InChIKeyCMCNXSAYPDCHPO-UHFFFAOYSA-N
MW768.27 g/mol
LogP8.39
Rot. Bonds10

About tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride

tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride (PubChem CID 160668835) has the molecular formula C41H53Cl3N6O2 and a molecular weight of 768.27 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride
PubChem CID160668835
Molecular FormulaC41H53Cl3N6O2
Molecular Weight768.27 g/mol
Exact Mass766.33
IUPAC Nametert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(c2ccc(Cl)cc2)c2ccccn2)CC1.Cl.Clc1ccc(C(CCN2CCNCC2)c2ccccn2)cc1
InChIInChI=1S/C23H30ClN3O2.C18H22ClN3.ClH/c1-23(2,3)29-22(28)27-16-14-26(15-17-27)13-11-20(21-6-4-5-12-25-21)18-7-9-19(24)10-8-18;19-16-6-4-15(5-7-16)17(18-3-1-2-9-21-18)8-12-22-13-10-20-11-14-22;/h4-10,12,20H,11,13-17H2,1-3H3;1-7,9,17,20H,8,10-14H2;1H
InChIKeyCMCNXSAYPDCHPO-UHFFFAOYSA-N
XLogP8.39
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.27
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70685149
tert-butyl (3R)-3-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70697678
Tert-butyl 4-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 10506589
tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 10528378
N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 46948668
1-[(4-chlorophenyl)methyl]-N-[(3-methyl-2-pyridinyl)-phenylmethyl]piperidine-4-carboxamide
CID 49790123
tert-butyl N-[1-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperidin-4-yl]carbamate
CID 56658658
Tert-butyl 4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidine-1-carboxylate
CID 56679215
tert-butyl N-[2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoethyl]carbamate
CID 14554137
Tert-butyl 4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 10697405
4-((5-Chloro-3-methyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272320
[4-((5-Chloro-3-methyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino]-butyl]-methyl-carbamic acid tert-butyl ester
CID 67272474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride?
The IUPAC name of tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride (CID 160668835) is tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride.
What is the SMILES notation for tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride?
The canonical SMILES for tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride is CC(C)(C)OC(=O)N1CCN(CCC(c2ccc(Cl)cc2)c2ccccn2)CC1.Cl.Clc1ccc(C(CCN2CCNCC2)c2ccccn2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride?
The InChIKey is CMCNXSAYPDCHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2.C18H22ClN3.ClH/c1-23(2,3)29-22(28)27-16-14-26(15-17-27)13-11-20(21-6-4-5-12-25-21)18-7-9-19(24)10-8-18;19-16-6-4-15(5-7-16)17(18-3-1-2-9-21-18)8-12-22-13-10-20-11-14-22;/h4-10,12,20H,11,13-17H2,1-3H3;1-7,9,17,20H,8,10-14H2;1H.
What are the key properties of tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride?
tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride has a molecular weight of 768.27 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine-1-carboxylate;1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 160668835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).