(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

C13H17BrN2O2 — CID 82705661

IUPAC(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCNC[C@@H]2C)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9-8-15-5-6-16(9)13(17)10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyBOLCOEVVRBUKKJ-VIFPVBQESA-N
MW313.20 g/mol
LogP1.89
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82705661) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82705661
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCNC[C@@H]2C)cc1Br
InChIInChI=1S/C13H17BrN2O2/c1-9-8-15-5-6-16(9)13(17)10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyBOLCOEVVRBUKKJ-VIFPVBQESA-N
XLogP1.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256
(3-bromo-4-methoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909204
(4-bromo-3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704738
2-methoxy-N-methyl-5-(2-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119472443
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
(3,4-dipropoxyphenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472994
(2,6-dimethoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755447
(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705562

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82705661) is (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is COc1ccc(C(=O)N2CCNC[C@@H]2C)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is BOLCOEVVRBUKKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-8-15-5-6-16(9)13(17)10-3-4-12(18-2)11(14)7-10/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 313.20 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82705661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).