3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one

C22H29N3O2 — CID 120612989

IUPAC3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(C(C)N2CCN(C(=O)CCc3ccccc3N)CC2)c1
InChIInChI=1S/C22H29N3O2/c1-17(19-7-5-8-20(16-19)27-2)24-12-14-25(15-13-24)22(26)11-10-18-6-3-4-9-21(18)23/h3-9,16-17H,10-15,23H2,1-2H3
InChIKeyKQLQQGTXZAWZTJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.12
Rot. Bonds6

About 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one (PubChem CID 120612989) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
PubChem CID120612989
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
SMILESCOc1cccc(C(C)N2CCN(C(=O)CCc3ccccc3N)CC2)c1
InChIInChI=1S/C22H29N3O2/c1-17(19-7-5-8-20(16-19)27-2)24-12-14-25(15-13-24)22(26)11-10-18-6-3-4-9-21(18)23/h3-9,16-17H,10-15,23H2,1-2H3
InChIKeyKQLQQGTXZAWZTJ-UHFFFAOYSA-N
XLogP3.12
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119877620
1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704346
3-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982661
(2R)-2-amino-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119877596
3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612990
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120613445
2-[4-[3-(2-aminophenyl)propanoyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 120612201
2-(2-aminophenyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 61102582
3-(3-methoxyphenyl)-1-[4-(1-thiophen-2-ylethyl)piperazin-1-yl]propan-1-one
CID 110664593
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
CID 113074012

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one (CID 120612989) is 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one is COc1cccc(C(C)N2CCN(C(=O)CCc3ccccc3N)CC2)c1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
The InChIKey is KQLQQGTXZAWZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(19-7-5-8-20(16-19)27-2)24-12-14-25(15-13-24)22(26)11-10-18-6-3-4-9-21(18)23/h3-9,16-17H,10-15,23H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 367.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120612989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).