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

C20H29BrN4O4 — CID 55429216

IUPAC4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H29BrN4O4/c1-29-14-2-8-22-18(26)15-24-10-12-25(13-11-24)19(27)7-9-23-20(28)16-3-5-17(21)6-4-16/h3-6H,2,7-15H2,1H3,(H,22,26)(H,23,28)
InChIKeyHYXVFLDFECSYPN-UHFFFAOYSA-N
MW469.38 g/mol
LogP0.87
Rot. Bonds10

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

4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (PubChem CID 55429216) has the molecular formula C20H29BrN4O4 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
PubChem CID55429216
Molecular FormulaC20H29BrN4O4
Molecular Weight469.38 g/mol
Exact Mass468.14
IUPAC Name4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H29BrN4O4/c1-29-14-2-8-22-18(26)15-24-10-12-25(13-11-24)19(27)7-9-23-20(28)16-3-5-17(21)6-4-16/h3-6H,2,7-15H2,1H3,(H,22,26)(H,23,28)
InChIKeyHYXVFLDFECSYPN-UHFFFAOYSA-N
XLogP0.87
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 46653083
2,4-difluoro-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55428497
N-(3-methoxypropyl)-2-[4-(4-naphthalen-2-yl-4-oxobutanoyl)piperazin-1-yl]acetamide
CID 8945176
N-(3-methoxypropyl)-2-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazin-1-yl]acetamide
CID 55550560
2-[4-[2-(4-bromophenyl)-2-methylpropanoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78884059
N-(3-methoxypropyl)-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetamide
CID 8945118
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469
4-bromo-N-[3-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 31094369
4-bromo-N-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 38046364
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495
N-(3-methoxypropyl)-2-[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]acetamide
CID 55429139

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide (CID 55429216) is 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is COCCCNC(=O)CN1CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
The InChIKey is HYXVFLDFECSYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O4/c1-29-14-2-8-22-18(26)15-24-10-12-25(13-11-24)19(27)7-9-23-20(28)16-3-5-17(21)6-4-16/h3-6H,2,7-15H2,1H3,(H,22,26)(H,23,28).
What are the key properties of 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide?
4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide has a molecular weight of 469.38 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 55429216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).