2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one

C17H26ClN3O — CID 78786364

IUPAC2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)N(C)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H26ClN3O/c1-4-20-9-11-21(12-10-20)17(22)14(2)19(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3
InChIKeyPQKVPYVSKCUZDR-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one

2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 78786364) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID78786364
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)C(C)N(C)Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H26ClN3O/c1-4-20-9-11-21(12-10-20)17(22)14(2)19(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3
InChIKeyPQKVPYVSKCUZDR-UHFFFAOYSA-N
XLogP2.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911103
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
N-[2-[[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-2-methylpropanamide
CID 75396645
1-(4-ethylpiperazin-1-yl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propan-1-one
CID 78786374
N-(3,4-dichlorophenyl)-2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 9198085
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]-N,N-dimethylacetamide
CID 95901676
2-[[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9286389
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
N-[(2-chlorophenyl)methyl]-N-methylpiperidine-1-carboxamide
CID 115578615
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-phenylethyl)propanamide
CID 46801717

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 78786364) is 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)C(C)N(C)Cc2ccccc2Cl)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is PQKVPYVSKCUZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-4-20-9-11-21(12-10-20)17(22)14(2)19(3)13-15-7-5-6-8-16(15)18/h5-8,14H,4,9-13H2,1-3H3.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 323.87 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylamino]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 78786364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).