3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride

C18H28ClN3O — CID 120981237

IUPAC3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESC=CCN(CCC(=O)N1CCNCC1)CCc1ccccc1.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-2-12-20(13-8-17-6-4-3-5-7-17)14-9-18(22)21-15-10-19-11-16-21;/h2-7,19H,1,8-16H2;1H
InChIKeyYLKKMOKIFBPRBA-UHFFFAOYSA-N
MW337.89 g/mol
LogP1.96
Rot. Bonds8

About 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120981237) has the molecular formula C18H28ClN3O and a molecular weight of 337.89 g/mol. Its IUPAC name is 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120981237
Molecular FormulaC18H28ClN3O
Molecular Weight337.89 g/mol
Exact Mass337.19
IUPAC Name3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESC=CCN(CCC(=O)N1CCNCC1)CCc1ccccc1.Cl
InChIInChI=1S/C18H27N3O.ClH/c1-2-12-20(13-8-17-6-4-3-5-7-17)14-9-18(22)21-15-10-19-11-16-21;/h2-7,19H,1,8-16H2;1H
InChIKeyYLKKMOKIFBPRBA-UHFFFAOYSA-N
XLogP1.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-methylpropyl(2-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980972
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
3-[benzyl(2,2-dimethylpropyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981536
3-[benzyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980299
3-[4-(2-phenylethyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982352
N-benzyl-N-(3-oxo-3-piperazin-1-ylpropyl)acetamide
CID 119400405
1-[4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120981256
2-(dibenzylamino)-1-piperazin-1-ylethanone
CID 67567053
3-[oxolan-3-yl(2-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 120982162
N-benzyl-N-[3-(1,4-diazepan-1-yl)-3-oxopropyl]acetamide
CID 119414492
[2-[methyl(2-phenylethyl)amino]-1,3-dihydroinden-2-yl]-piperazin-1-ylmethanone
CID 56896500
3,4-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylethyl)benzamide
CID 50779264

Frequently Asked Questions

What is the IUPAC name of 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120981237) is 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride is C=CCN(CCC(=O)N1CCNCC1)CCc1ccccc1.Cl.
What is the InChIKey of 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is YLKKMOKIFBPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O.ClH/c1-2-12-20(13-8-17-6-4-3-5-7-17)14-9-18(22)21-15-10-19-11-16-21;/h2-7,19H,1,8-16H2;1H.
What are the key properties of 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-phenylethyl(prop-2-enyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120981237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).