1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone

C17H27N3O — CID 62135343

IUPAC1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESCCCNCc1ccc(N2CCN(C(C)=O)CC2)cc1C
InChIInChI=1S/C17H27N3O/c1-4-7-18-13-16-5-6-17(12-14(16)2)20-10-8-19(9-11-20)15(3)21/h5-6,12,18H,4,7-11,13H2,1-3H3
InChIKeyZQBYCHLDDXBBJX-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.16
Rot. Bonds5

About 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone

1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 62135343) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID62135343
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
SMILESCCCNCc1ccc(N2CCN(C(C)=O)CC2)cc1C
InChIInChI=1S/C17H27N3O/c1-4-7-18-13-16-5-6-17(12-14(16)2)20-10-8-19(9-11-20)15(3)21/h5-6,12,18H,4,7-11,13H2,1-3H3
InChIKeyZQBYCHLDDXBBJX-UHFFFAOYSA-N
XLogP2.16
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 62135677
N-[[4-(4,4-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62930040
N-[[4-(3,4-dimethylpiperazin-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 63633408
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
2-[4-[4-(ethylaminomethyl)-3-methylphenyl]piperazin-1-yl]ethanol
CID 62135193
2-methoxy-N-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63058721
N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
CID 21278904
N-[[4-(8-azaspiro[4.5]decan-8-yl)-2-methylphenyl]methyl]ethanamine
CID 63158568
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019283
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-[3-chloro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 54014888

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone (CID 62135343) is 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone is CCCNCc1ccc(N2CCN(C(C)=O)CC2)cc1C.
What is the InChIKey of 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZQBYCHLDDXBBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-4-7-18-13-16-5-6-17(12-14(16)2)20-10-8-19(9-11-20)15(3)21/h5-6,12,18H,4,7-11,13H2,1-3H3.
What are the key properties of 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone?
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 289.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 62135343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).