1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride

C45H75BrCl2N6O8 — CID 159340031

IUPAC1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.CO.COc1ccccc1Br.COc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O3.C11H16N2O.C9H18N2O2.C7H7BrO.CH4O.CH4.2ClH/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-7-5-6-8-14(13)20-4;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9-7-5-3-2-4-6(7)8;1-2;;;/h5-8H,9-12H2,1-4H3;2-5,12H,6-9H2,1H3;10H,4-7H2,1-3H3;2-5H,1H3;2H,1H3;1H4;2*1H
InChIKeyTVZVVRBUGNORGF-UHFFFAOYSA-N
MW978.94 g/mol
LogP8.23
Rot. Bonds5

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

1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride (PubChem CID 159340031) has the molecular formula C45H75BrCl2N6O8 and a molecular weight of 978.94 g/mol. Its IUPAC name is 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
PubChem CID159340031
Molecular FormulaC45H75BrCl2N6O8
Molecular Weight978.94 g/mol
Exact Mass976.42
IUPAC Name1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride
SMILESC.CC(C)(C)OC(=O)N1CCNCC1.CO.COc1ccccc1Br.COc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2O3.C11H16N2O.C9H18N2O2.C7H7BrO.CH4O.CH4.2ClH/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-7-5-6-8-14(13)20-4;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9-7-5-3-2-4-6(7)8;1-2;;;/h5-8H,9-12H2,1-4H3;2-5,12H,6-9H2,1H3;10H,4-7H2,1-3H3;2-5H,1H3;2H,1H3;1H4;2*1H
InChIKeyTVZVVRBUGNORGF-UHFFFAOYSA-N
XLogP8.23
TPSA137.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.94
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride with MolForge

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Related Compounds

tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
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
methane;2-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]acetic acid;N-methylsulfonyl-2-(2-piperazin-1-ylphenoxy)acetamide
CID 158528785
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119826585
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
acetaldehyde;1-(2-methoxyphenyl)piperazine
CID 157082158

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride?
The IUPAC name of 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) is 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride.
What is the SMILES notation for 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride?
The canonical SMILES for 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride is C.CC(C)(C)OC(=O)N1CCNCC1.CO.COc1ccccc1Br.COc1ccccc1N1CCN(C(=O)OC(C)(C)C)CC1.COc1ccccc1N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride?
The InChIKey is TVZVVRBUGNORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C11H16N2O.C9H18N2O2.C7H7BrO.CH4O.CH4.2ClH/c1-16(2,3)21-15(19)18-11-9-17(10-12-18)13-7-5-6-8-14(13)20-4;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-9-7-5-3-2-4-6(7)8;1-2;;;/h5-8H,9-12H2,1-4H3;2-5,12H,6-9H2,1H3;10H,4-7H2,1-3H3;2-5H,1H3;2H,1H3;1H4;2*1H.
What are the key properties of 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride?
1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride has a molecular weight of 978.94 g/mol, XLogP of 8.23, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxybenzene;tert-butyl 4-(2-methoxyphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methanol;1-(2-methoxyphenyl)piperazine;dihydrochloride is sourced from PubChem (CID 159340031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).