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

C18H20BrN3O2 — CID 35856193

IUPAC(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3
InChIKeyRJPWLSMBINSULD-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.81
Rot. Bonds4

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

(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 35856193) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID35856193
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3
InChIKeyRJPWLSMBINSULD-UHFFFAOYSA-N
XLogP2.81
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-bromo-5-methoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 46684611
(2-bromo-5-methoxyphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55885511
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
4-methoxy-N-[2-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 35858455
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
1-[(2,5-dimethoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;oxalic acid
CID 17385208
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 90573958
[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33185375
(2-bromo-5-methoxyphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 62612905
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 60541476
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 35856193) is (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(Cc3ccncc3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is RJPWLSMBINSULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-24-15-2-3-17(19)16(12-15)18(23)22-10-8-21(9-11-22)13-14-4-6-20-7-5-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 390.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 35856193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).