(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

C22H29N3O — CID 9266113

IUPAC(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-7-6-10-21(15-18)17-24-11-13-25(14-12-24)19(2)22(26)23-16-20-8-4-3-5-9-20/h3-10,15,19H,11-14,16-17H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyMDKREBTYZLQQEB-IBGZPJMESA-N
MW351.49 g/mol
LogP2.82
Rot. Bonds6

About (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9266113) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9266113
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O/c1-18-7-6-10-21(15-18)17-24-11-13-25(14-12-24)19(2)22(26)23-16-20-8-4-3-5-9-20/h3-10,15,19H,11-14,16-17H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyMDKREBTYZLQQEB-IBGZPJMESA-N
XLogP2.82
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-enylpropanamide
CID 34892541
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266337
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266339
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 110877703
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-phenylethyl)propanamide
CID 1439293
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9258253
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]propanamide
CID 92984622

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (CID 9266113) is (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is Cc1cccc(CN2CCN([C@@H](C)C(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is MDKREBTYZLQQEB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O/c1-18-7-6-10-21(15-18)17-24-11-13-25(14-12-24)19(2)22(26)23-16-20-8-4-3-5-9-20/h3-10,15,19H,11-14,16-17H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 351.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9266113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).