4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane

C44H66BrCl3N6O7 — CID 157064417

IUPAC4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O3.C11H15ClN2O.C9H18N2O2.C7H6BrClO.CH4/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7-4-5(8)2-3-6(7)9;/h5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3;10H,4-7H2,1-3H3;2-4H,1H3;1H4
InChIKeyABRZISVZFJXXJM-UHFFFAOYSA-N
MW977.31 g/mol
LogP9.74
Rot. Bonds5

About 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane

4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane (PubChem CID 157064417) has the molecular formula C44H66BrCl3N6O7 and a molecular weight of 977.31 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane.

Molecular Properties

Compound Name4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
PubChem CID157064417
Molecular FormulaC44H66BrCl3N6O7
Molecular Weight977.31 g/mol
Exact Mass974.32
IUPAC Name4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O3.C11H15ClN2O.C9H18N2O2.C7H6BrClO.CH4/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7-4-5(8)2-3-6(7)9;/h5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3;10H,4-7H2,1-3H3;2-4H,1H3;1H4
InChIKeyABRZISVZFJXXJM-UHFFFAOYSA-N
XLogP9.74
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.31
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane 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

4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)-1,4-diazepane-1-carboxylate;tert-butyl 1,4-diazepane-1-carboxylate;methane
CID 157326676
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
6-bromo-3,4-dihydro-2H-chromene;tert-butyl 4-(3,4-dihydro-2H-chromen-6-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158394704
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
CID 159340031
1-(4-chloro-3-methoxyphenyl)piperazine;propane
CID 145414306
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-(furan-2-yl)phenyl]piperazine-1-carboxylate;1-[4-(furan-2-yl)phenyl]piperazine
CID 158094171
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The IUPAC name of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane (CID 157064417) is 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane.
What is the SMILES notation for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The canonical SMILES for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane is C.CC(C)(C)OC(=O)N1CCNCC1.COc1cc(Br)ccc1Cl.COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.COc1cc(N2CCNCC2)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
The InChIKey is ABRZISVZFJXXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3.C11H15ClN2O.C9H18N2O2.C7H6BrClO.CH4/c1-16(2,3)22-15(20)19-9-7-18(8-10-19)12-5-6-13(17)14(11-12)21-4;1-15-11-8-9(2-3-10(11)12)14-6-4-13-5-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-10-7-4-5(8)2-3-6(7)9;/h5-6,11H,7-10H2,1-4H3;2-3,8,13H,4-7H2,1H3;10H,4-7H2,1-3H3;2-4H,1H3;1H4.
What are the key properties of 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane?
4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane has a molecular weight of 977.31 g/mol, XLogP of 9.74, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-methoxybenzene;tert-butyl 4-(4-chloro-3-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(4-chloro-3-methoxyphenyl)piperazine;methane is sourced from PubChem (CID 157064417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).