N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide

C35H36BrN3O2 — CID 42699648

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
SMILESO=C(CCN(CCc1ccccc1)C(=O)c1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H36BrN3O2/c36-32-18-10-17-31(27-32)35(41)39(21-19-28-11-4-1-5-12-28)22-20-33(40)37-23-25-38(26-24-37)34(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-18,27,34H,19-26H2
InChIKeyJASHSXGHUXLAPB-UHFFFAOYSA-N
MW610.60 g/mol
LogP6.46
Rot. Bonds10

About N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide (PubChem CID 42699648) has the molecular formula C35H36BrN3O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
PubChem CID42699648
Molecular FormulaC35H36BrN3O2
Molecular Weight610.60 g/mol
Exact Mass609.20
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
SMILESO=C(CCN(CCc1ccccc1)C(=O)c1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H36BrN3O2/c36-32-18-10-17-31(27-32)35(41)39(21-19-28-11-4-1-5-12-28)22-20-33(40)37-23-25-38(26-24-37)34(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-18,27,34H,19-26H2
InChIKeyJASHSXGHUXLAPB-UHFFFAOYSA-N
XLogP6.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 42699653
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
CID 42699481
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-bromo-N-(furan-2-ylmethyl)benzamide
CID 42703531
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
CID 1026333
4-benzhydryl-N-[2-(4-bromophenyl)ethyl]piperazine-1-carboxamide
CID 108902253
3,4-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)benzamide
CID 50779264
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
3-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 42703548

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide (CID 42699648) is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide is O=C(CCN(CCc1ccccc1)C(=O)c1cccc(Br)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide?
The InChIKey is JASHSXGHUXLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrN3O2/c36-32-18-10-17-31(27-32)35(41)39(21-19-28-11-4-1-5-12-28)22-20-33(40)37-23-25-38(26-24-37)34(29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-18,27,34H,19-26H2.
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide?
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide has a molecular weight of 610.60 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42699648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).