N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide

C28H31N3O2 — CID 2977263

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-22-12-14-25(15-13-22)28(33)29-17-16-26(32)30-18-20-31(21-19-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-21H2,1H3,(H,29,33)
InChIKeyQJIZILFJARSUID-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.05
Rot. Bonds7

About N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide (PubChem CID 2977263) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
PubChem CID2977263
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H31N3O2/c1-22-12-14-25(15-13-22)28(33)29-17-16-26(32)30-18-20-31(21-19-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-21H2,1H3,(H,29,33)
InChIKeyQJIZILFJARSUID-UHFFFAOYSA-N
XLogP4.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-5-methylpyrazine-2-carboxamide
CID 1031758
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 29263072
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 17154515
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[3-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 51299599
4-benzoyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 18157014
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
N-(3,3-diphenylpropyl)-4-methylbenzamide
CID 1312769
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide (CID 2977263) is N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide?
The InChIKey is QJIZILFJARSUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-22-12-14-25(15-13-22)28(33)29-17-16-26(32)30-18-20-31(21-19-30)27(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,27H,16-21H2,1H3,(H,29,33).
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide?
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-4-methylbenzamide has a molecular weight of 441.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 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]-4-methylbenzamide is sourced from PubChem (CID 2977263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).