1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one

C21H26ClN3O — CID 109019615

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
SMILESCc1cccc(CNCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O/c1-17-4-2-5-18(14-17)16-23-9-8-21(26)25-12-10-24(11-13-25)20-7-3-6-19(22)15-20/h2-7,14-15,23H,8-13,16H2,1H3
InChIKeyNHFMASQIXVVIJH-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.48
Rot. Bonds6

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one (PubChem CID 109019615) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
PubChem CID109019615
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one
SMILESCc1cccc(CNCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H26ClN3O/c1-17-4-2-5-18(14-17)16-23-9-8-21(26)25-12-10-24(11-13-25)20-7-3-6-19(22)15-20/h2-7,14-15,23H,8-13,16H2,1H3
InChIKeyNHFMASQIXVVIJH-UHFFFAOYSA-N
XLogP3.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019283
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109022742
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(3-phenylpropylamino)propan-1-one
CID 109029267
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]urea
CID 9208338
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
3-(2,3-dichloroanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029351
N-[2-(3-chlorophenyl)ethyl]-3-[(3-methylphenyl)methylamino]propanamide
CID 109019632
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one (CID 109019615) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one is Cc1cccc(CNCCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one?
The InChIKey is NHFMASQIXVVIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-17-4-2-5-18(14-17)16-23-9-8-21(26)25-12-10-24(11-13-25)20-7-3-6-19(22)15-20/h2-7,14-15,23H,8-13,16H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one has a molecular weight of 371.91 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)methylamino]propan-1-one is sourced from PubChem (CID 109019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).