(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride

C17H19BrClN3O — CID 52988481

IUPAC(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H18BrN3O.ClH/c18-16-3-1-15(2-4-16)17(22)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14;/h1-8H,9-13H2;1H
InChIKeyAPORIWHFVVKSGV-UHFFFAOYSA-N
MW396.72 g/mol
LogP3.22
Rot. Bonds3

About (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride

(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 52988481) has the molecular formula C17H19BrClN3O and a molecular weight of 396.72 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID52988481
Molecular FormulaC17H19BrClN3O
Molecular Weight396.72 g/mol
Exact Mass395.04
IUPAC Name(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H18BrN3O.ClH/c18-16-3-1-15(2-4-16)17(22)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14;/h1-8H,9-13H2;1H
InChIKeyAPORIWHFVVKSGV-UHFFFAOYSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.72
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 39950040
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 17408822
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
2-[4-(4-bromobenzoyl)piperazin-1-yl]acetic acid
CID 43521570
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
[4-(furan-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 90649735

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride (CID 52988481) is (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Br)cc1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is APORIWHFVVKSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O.ClH/c18-16-3-1-15(2-4-16)17(22)21-11-9-20(10-12-21)13-14-5-7-19-8-6-14;/h1-8H,9-13H2;1H.
What are the key properties of (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride?
(4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 396.72 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 52988481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).