4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide

C18H25BrN4O3 — CID 46653083

IUPAC4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCN(C)C(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN4O3/c1-21(2)17(25)13-22-9-11-23(12-10-22)16(24)7-8-20-18(26)14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,20,26)
InChIKeyLDAJQSNEILYBHE-UHFFFAOYSA-N
MW425.33 g/mol
LogP0.80
Rot. Bonds6

About 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide

4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 46653083) has the molecular formula C18H25BrN4O3 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID46653083
Molecular FormulaC18H25BrN4O3
Molecular Weight425.33 g/mol
Exact Mass424.11
IUPAC Name4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCN(C)C(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H25BrN4O3/c1-21(2)17(25)13-22-9-11-23(12-10-22)16(24)7-8-20-18(26)14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,20,26)
InChIKeyLDAJQSNEILYBHE-UHFFFAOYSA-N
XLogP0.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55429216
2-[4-[3-[(4-bromophenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718768
4-bromo-N-[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 31094369
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-bromobenzamide
CID 4807042
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119579891
4-bromo-N-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-3-oxopropyl]benzamide
CID 9225825
4-bromo-N-[3-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 46413426
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119579890
4-bromo-N-[3-oxo-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propyl]benzamide
CID 39948550
4-bromo-N-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]benzamide
CID 39580304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (CID 46653083) is 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is CN(C)C(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is LDAJQSNEILYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O3/c1-21(2)17(25)13-22-9-11-23(12-10-22)16(24)7-8-20-18(26)14-3-5-15(19)6-4-14/h3-6H,7-13H2,1-2H3,(H,20,26).
What are the key properties of 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 425.33 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 46653083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).