tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate

C27H34ClN3O2 — CID 142765298

IUPACtert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CC#Cc1ccc(-c2ccccc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-24-23(21-10-7-6-8-11-21)14-13-22(25(24)28)12-9-15-29(4)5/h6-8,10-11,13-14H,15-20H2,1-5H3
InChIKeyQRWKGBQMSWXWHT-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 142765298) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate
PubChem CID142765298
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate
SMILESCN(C)CC#Cc1ccc(-c2ccccc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1Cl
InChIInChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-24-23(21-10-7-6-8-11-21)14-13-22(25(24)28)12-9-15-29(4)5/h6-8,10-11,13-14H,15-20H2,1-5H3
InChIKeyQRWKGBQMSWXWHT-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'}

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Related Compounds

ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
1-[4-[[2-(3-Chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 134796599
1-[4-[[2-(3-Chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134798077
Methyl 4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 134799821
tert-butyl 8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912653
tert-butyl 5-chloro-8-(2,4-difluorophenyl)-4-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912725
tert-butyl 8-(2-chloro-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912803
tert-butyl 5-chloro-8-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912820
tert-butyl 5-chloro-8-(2,6-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912821
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 5-chloro-8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate (CID 142765298) is tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate is CN(C)CC#Cc1ccc(-c2ccccc2)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QRWKGBQMSWXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-27(2,3)33-26(32)31-18-16-30(17-19-31)20-24-23(21-10-7-6-8-11-21)14-13-22(25(24)28)12-9-15-29(4)5/h6-8,10-11,13-14H,15-20H2,1-5H3.
What are the key properties of tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]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-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142765298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).