(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C18H20ClN3O — CID 120639418

IUPAC(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H20ClN3O/c1-13-6-7-14(20)12-15(13)18(23)22-10-8-21(9-11-22)17-5-3-2-4-16(17)19/h2-7,12H,8-11,20H2,1H3
InChIKeyUWUJCMFLMLVIRW-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.19
Rot. Bonds2

About (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone

(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 120639418) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID120639418
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C18H20ClN3O/c1-13-6-7-14(20)12-15(13)18(23)22-10-8-21(9-11-22)17-5-3-2-4-16(17)19/h2-7,12H,8-11,20H2,1H3
InChIKeyUWUJCMFLMLVIRW-UHFFFAOYSA-N
XLogP3.19
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.19
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

(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
[5-[(4-butylphenyl)methylsulfonyl]-2-methylphenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 157085617
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
[4-(2-chlorophenyl)piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 51309762

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 120639418) is (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone is Cc1ccc(N)cc1C(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is UWUJCMFLMLVIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-13-6-7-14(20)12-15(13)18(23)22-10-8-21(9-11-22)17-5-3-2-4-16(17)19/h2-7,12H,8-11,20H2,1H3.
What are the key properties of (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 329.83 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 120639418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).