3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride

C22H28Br2Cl2N4O2 — CID 126478468

IUPAC3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C22H26Br2N4O2.2ClH/c23-17-3-1-5-19(15-17)25-21(29)7-9-27-11-13-28(14-12-27)10-8-22(30)26-20-6-2-4-18(24)16-20;;/h1-6,15-16H,7-14H2,(H,25,29)(H,26,30);2*1H
InChIKeyINUJGZRBVDSSRU-UHFFFAOYSA-N
MW611.21 g/mol
LogP5.03
Rot. Bonds8

About 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride

3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride (PubChem CID 126478468) has the molecular formula C22H28Br2Cl2N4O2 and a molecular weight of 611.21 g/mol. Its IUPAC name is 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride.

Molecular Properties

Compound Name3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
PubChem CID126478468
Molecular FormulaC22H28Br2Cl2N4O2
Molecular Weight611.21 g/mol
Exact Mass608.00
IUPAC Name3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1)Nc1cccc(Br)c1
InChIInChI=1S/C22H26Br2N4O2.2ClH/c23-17-3-1-5-19(15-17)25-21(29)7-9-27-11-13-28(14-12-27)10-8-22(30)26-20-6-2-4-18(24)16-20;;/h1-6,15-16H,7-14H2,(H,25,29)(H,26,30);2*1H
InChIKeyINUJGZRBVDSSRU-UHFFFAOYSA-N
XLogP5.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.21
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
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ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate chloride
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N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 90485277
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079
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CID 43111902
N-(3-bromophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetamide
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N-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propanamide;hydrochloride
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3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride?
The IUPAC name of 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride (CID 126478468) is 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride.
What is the SMILES notation for 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride?
The canonical SMILES for 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride is Cl.Cl.O=C(CCN1CCN(CCC(=O)Nc2cccc(Br)c2)CC1)Nc1cccc(Br)c1.
What is the InChIKey of 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride?
The InChIKey is INUJGZRBVDSSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2N4O2.2ClH/c23-17-3-1-5-19(15-17)25-21(29)7-9-27-11-13-28(14-12-27)10-8-22(30)26-20-6-2-4-18(24)16-20;;/h1-6,15-16H,7-14H2,(H,25,29)(H,26,30);2*1H.
What are the key properties of 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride?
3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride has a molecular weight of 611.21 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-bromoanilino)-3-oxopropyl]piperazin-1-yl]-N-(3-bromophenyl)propanamide;dihydrochloride is sourced from PubChem (CID 126478468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).