tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate

C25H33BrClN3O2 — CID 142119668

IUPACtert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESC/C=C(/Br)c1cc(Cl)ccc1C(C1NC=CC=C1C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33BrClN3O2/c1-6-21(26)20-16-18(27)9-10-19(20)23(22-17(2)8-7-11-28-22)29-12-14-30(15-13-29)24(31)32-25(3,4)5/h6-11,16,22-23,28H,12-15H2,1-5H3/b21-6+
InChIKeyNBSILQXFZIGFJO-AERZKKPOSA-N
MW522.92 g/mol
LogP6.12
Rot. Bonds4

About tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 142119668) has the molecular formula C25H33BrClN3O2 and a molecular weight of 522.92 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate
PubChem CID142119668
Molecular FormulaC25H33BrClN3O2
Molecular Weight522.92 g/mol
Exact Mass521.14
IUPAC Nametert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate
SMILESC/C=C(/Br)c1cc(Cl)ccc1C(C1NC=CC=C1C)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33BrClN3O2/c1-6-21(26)20-16-18(27)9-10-19(20)23(22-17(2)8-7-11-28-22)29-12-14-30(15-13-29)24(31)32-25(3,4)5/h6-11,16,22-23,28H,12-15H2,1-5H3/b21-6+
InChIKeyNBSILQXFZIGFJO-AERZKKPOSA-N
XLogP6.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.92
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)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 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-butyl 4-[2-chloro-7-[(1E,3E)-2-fluoro-4-methylhexa-1,3-dienyl]-6-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl]piperazine-1-carboxylate
CID 142001767
Tert-butyl 3-(4-chlorophenyl)piperazine-1-carboxylate
CID 3719979
(S)-3-(4-Chloro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CID 7135731
Tert-Butyl 4-{2-[(1S)-1-(Acetylamino)Ethyl]-4-Chlorophenyl}Piperidine-1-Carboxylate
CID 11668043
Tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate
CID 11682348
Ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl)piperazine-1-carboxylate
CID 18382720
4-Chlorobenzyl-3-[(tert-butoxycarbonyl)amino]piperidine
CID 18426153
Tert-butyl 4-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
CID 21936409
Tert-butyl 4-[2-(1-acetamidoethyl)-4-chlorophenyl]piperidine-1-carboxylate
CID 22236545
ethyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-2-yl]piperazine-1-carboxylate
CID 22883482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate (CID 142119668) is tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate is C/C=C(/Br)c1cc(Cl)ccc1C(C1NC=CC=C1C)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is NBSILQXFZIGFJO-AERZKKPOSA-N. The full InChI is InChI=1S/C25H33BrClN3O2/c1-6-21(26)20-16-18(27)9-10-19(20)23(22-17(2)8-7-11-28-22)29-12-14-30(15-13-29)24(31)32-25(3,4)5/h6-11,16,22-23,28H,12-15H2,1-5H3/b21-6+.
What are the key properties of tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 522.92 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142119668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).