[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

C18H24BrN3O2 — CID 166234051

IUPAC[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CCN1
InChIInChI=1S/C18H24BrN3O2/c1-13-12-22(11-8-20-13)18(24)15-6-9-21(10-7-15)17(23)14-2-4-16(19)5-3-14/h2-5,13,15,20H,6-12H2,1H3/t13-/m0/s1
InChIKeyBCDHKFDWVRVTKC-ZDUSSCGKSA-N
MW394.31 g/mol
LogP2.12
Rot. Bonds2

About [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone

[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 166234051) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID166234051
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CCN1
InChIInChI=1S/C18H24BrN3O2/c1-13-12-22(11-8-20-13)18(24)15-6-9-21(10-7-15)17(23)14-2-4-16(19)5-3-14/h2-5,13,15,20H,6-12H2,1H3/t13-/m0/s1
InChIKeyBCDHKFDWVRVTKC-ZDUSSCGKSA-N
XLogP2.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromobenzoyl)piperidin-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 51293210
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
1-[1-(4-bromobenzoyl)piperidine-4-carbonyl]piperidin-4-one
CID 127269784
cyclobutyl-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427984
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
N-[4-(3-methylpiperazine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119576157
2-[4-[1-(4-bromobenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 42123655
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone (CID 166234051) is [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CCN1.
What is the InChIKey of [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is BCDHKFDWVRVTKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-13-12-22(11-8-20-13)18(24)15-6-9-21(10-7-15)17(23)14-2-4-16(19)5-3-14/h2-5,13,15,20H,6-12H2,1H3/t13-/m0/s1.
What are the key properties of [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone?
[1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 394.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromobenzoyl)piperidin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 166234051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).