(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

C16H21BrN2O2 — CID 55885511

IUPAC(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C16H21BrN2O2/c1-21-13-4-5-15(17)14(10-13)16(20)19-8-6-18(7-9-19)11-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyASWNZNVKKBHUPH-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.63
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (PubChem CID 55885511) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
PubChem CID55885511
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(CC3CC3)CC2)c1
InChIInChI=1S/C16H21BrN2O2/c1-21-13-4-5-15(17)14(10-13)16(20)19-8-6-18(7-9-19)11-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3
InChIKeyASWNZNVKKBHUPH-UHFFFAOYSA-N
XLogP2.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80550754
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
(4-benzylpiperidin-1-yl)-(2-bromo-5-methoxyphenyl)methanone
CID 27553728
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856193
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
(2-bromo-5-methoxyphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62085963
(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46684611
(2-bromo-5-methoxyphenyl)-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90585180
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone (CID 55885511) is (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(CC3CC3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
The InChIKey is ASWNZNVKKBHUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-21-13-4-5-15(17)14(10-13)16(20)19-8-6-18(7-9-19)11-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone has a molecular weight of 353.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55885511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).