1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate

C34H51BrClN3O2 — CID 145323584

IUPAC1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate
SMILESCCC(C)/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C.CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrClN2.C9H19NO2/c1-4-19(2)15-24(26)23-16-21(10-9-20(23)3)17-28-11-13-29(14-12-28)18-22-7-5-6-8-25(22)27;1-5-6-7-10-8(11)12-9(2,3)4/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3;5-7H2,1-4H3,(H,10,11)/b24-15+;
InChIKeyUXENBKPVUPLQCC-CFYFISJPSA-N
MW649.16 g/mol
LogP9.06
Rot. Bonds10

About 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate

1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate (PubChem CID 145323584) has the molecular formula C34H51BrClN3O2 and a molecular weight of 649.16 g/mol. Its IUPAC name is 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate.

Molecular Properties

Compound Name1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate
PubChem CID145323584
Molecular FormulaC34H51BrClN3O2
Molecular Weight649.16 g/mol
Exact Mass647.29
IUPAC Name1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate
SMILESCCC(C)/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C.CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C25H32BrClN2.C9H19NO2/c1-4-19(2)15-24(26)23-16-21(10-9-20(23)3)17-28-11-13-29(14-12-28)18-22-7-5-6-8-25(22)27;1-5-6-7-10-8(11)12-9(2,3)4/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3;5-7H2,1-4H3,(H,10,11)/b24-15+;
InChIKeyUXENBKPVUPLQCC-CFYFISJPSA-N
XLogP9.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.16
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134802847
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
Tert-butyl 4-[2-[[4-(4-chlorophenyl)phenyl]methylamino]ethyl]piperazine-1-carboxylate
CID 21936409
Tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate
CID 91397842
tert-butyl N-[(E)-7-bromo-7-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylphenyl]-5-methylidenehept-6-enyl]carbamate
CID 129205870
tert-butyl 4-[[2-[(E)-1-bromoprop-1-enyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperazine-1-carboxylate
CID 142119668
Tert-butyl 4-[[2-chloro-3-[3-(dimethylamino)prop-1-ynyl]-6-phenylphenyl]methyl]piperazine-1-carboxylate
CID 142765298
Tert-butyl 4-[2-(acetamidomethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate;ethane
CID 143183908
Tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 145491008
tert-butyl N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]carbamate
CID 171066160
Tert-butyl 2,4-bis[4-(2-aminoethyl)-2-chlorophenyl]piperidine-1-carboxylate
CID 175190841
tert-butyl N-[[4-(6-chloro-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
CID 82583266

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate?
The IUPAC name of 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate (CID 145323584) is 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate.
What is the SMILES notation for 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate?
The canonical SMILES for 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate is CCC(C)/C=C(/Br)c1cc(CN2CCN(Cc3ccccc3Cl)CC2)ccc1C.CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate?
The InChIKey is UXENBKPVUPLQCC-CFYFISJPSA-N. The full InChI is InChI=1S/C25H32BrClN2.C9H19NO2/c1-4-19(2)15-24(26)23-16-21(10-9-20(23)3)17-28-11-13-29(14-12-28)18-22-7-5-6-8-25(22)27;1-5-6-7-10-8(11)12-9(2,3)4/h5-10,15-16,19H,4,11-14,17-18H2,1-3H3;5-7H2,1-4H3,(H,10,11)/b24-15+;.
What are the key properties of 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate?
1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate has a molecular weight of 649.16 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-1-bromo-3-methylpent-1-enyl]-4-methylphenyl]methyl]-4-[(2-chlorophenyl)methyl]piperazine;tert-butyl N-butylcarbamate is sourced from PubChem (CID 145323584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).