(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C18H20FN3O — CID 28723150

IUPAC(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1c(N)cccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-13-16(3-2-4-17(13)20)18(23)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h2-8H,9-12,20H2,1H3
InChIKeyUNPDTZKSZRLEAN-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.68
Rot. Bonds2

About (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 28723150) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID28723150
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCc1c(N)cccc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-13-16(3-2-4-17(13)20)18(23)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h2-8H,9-12,20H2,1H3
InChIKeyUNPDTZKSZRLEAN-UHFFFAOYSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-2-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28723176
1-[4-(3-amino-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 16785939
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1H-benzimidazol-4-yl)methanone
CID 110701031
(3-amino-2-methylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61115004
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110766155
(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
(3-amino-2-hydroxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 58736410
[4-(4-fluorophenyl)piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110697414
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 28723150) is (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is Cc1c(N)cccc1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is UNPDTZKSZRLEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-13-16(3-2-4-17(13)20)18(23)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h2-8H,9-12,20H2,1H3.
What are the key properties of (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 313.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 28723150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).