2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide

C21H27N3O — CID 42858680

IUPAC2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O/c1-17-7-6-10-20(15-17)22-21(25)18(2)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,15,18H,11-14,16H2,1-2H3,(H,22,25)
InChIKeyVFAOEBKWZYJUQS-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide

2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide (PubChem CID 42858680) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
PubChem CID42858680
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H27N3O/c1-17-7-6-10-20(15-17)22-21(25)18(2)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,15,18H,11-14,16H2,1-2H3,(H,22,25)
InChIKeyVFAOEBKWZYJUQS-UHFFFAOYSA-N
XLogP3.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266134
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 8719695
(2S)-N-(3-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258738
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 4877630

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide (CID 42858680) is 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)C(C)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide?
The InChIKey is VFAOEBKWZYJUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-7-6-10-20(15-17)22-21(25)18(2)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,15,18H,11-14,16H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide?
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide has a molecular weight of 337.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 42858680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).