tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate

C27H34ClN3O2 — CID 67226908

IUPACtert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CC#Cc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)20-23-19-21(7-6-14-29(4)5)8-13-25(23)22-9-11-24(28)12-10-22/h8-13,19H,14-18,20H2,1-5H3
InChIKeyDQPYPSBDFLUXDF-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 67226908) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID67226908
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CC#Cc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)20-23-19-21(7-6-14-29(4)5)8-13-25(23)22-9-11-24(28)12-10-22/h8-13,19H,14-18,20H2,1-5H3
InChIKeyDQPYPSBDFLUXDF-UHFFFAOYSA-N
XLogP4.97
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-(1,1'-biphenyl)-2-yl)methyl)piperazine-1-carboxylate
CID 66713018
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
Tert-butyl 4-((4'-chlorobiphenyl-2-yl)methyl)-4-fluoropiperidine-1-carboxylate
CID 67126546
tert-butyl 8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912653
tert-butyl 8-(4-chloro-2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912800
tert-butyl 8-(2-chloro-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912803
tert-butyl 5-chloro-8-(2-fluoro-6-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912824
tert-butyl 5-chloro-8-(2-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912826
tert-butyl 8-(2-chlorophenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912834
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chloro-2-methylphenyl)-(2,4-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 123154033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate (CID 67226908) is tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate is CN(C)CC#Cc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DQPYPSBDFLUXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-17-15-30(16-18-31)20-23-19-21(7-6-14-29(4)5)8-13-25(23)22-9-11-24(28)12-10-22/h8-13,19H,14-18,20H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 468.04 g/mol, XLogP of 4.97, 4 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)-5-[3-(dimethylamino)prop-1-ynyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67226908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).