[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone

C18H21ClN4O — CID 12834765

IUPAC[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Nc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C18H21ClN4O/c1-22-8-10-23(11-9-22)18(24)14-4-2-3-5-16(14)21-17-7-6-13(19)12-15(17)20/h2-7,12,21H,8-11,20H2,1H3
InChIKeyGDTYMTKNSABJKZ-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.05
Rot. Bonds3

About [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone

[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 12834765) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID12834765
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccccc2Nc2ccc(Cl)cc2N)CC1
InChIInChI=1S/C18H21ClN4O/c1-22-8-10-23(11-9-22)18(24)14-4-2-3-5-16(14)21-17-7-6-13(19)12-15(17)20/h2-7,12,21H,8-11,20H2,1H3
InChIKeyGDTYMTKNSABJKZ-UHFFFAOYSA-N
XLogP3.05
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-5-chlorophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 22330413
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-(4-aminophenyl)-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 54795789
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
CID 3022126
methyl 2-[2-amino-4-[(4-methylpiperazin-1-yl)methyl]anilino]-4-chlorobenzoate
CID 69219571
N-(4-chlorophenyl)-2-(4-methylpiperazine-1-carboximidoyl)aniline
CID 143187192
N-(2-amino-4-chlorophenyl)-4-(4-methylpiperazin-1-yl)butanamide
CID 16779496
[4-(2-anilinobenzoyl)piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46399270
3-[2-hydroxy-3-(4-methylpiperazine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 91302928
(3-amino-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;ethane
CID 143389345
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 12834765) is [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccccc2Nc2ccc(Cl)cc2N)CC1.
What is the InChIKey of [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GDTYMTKNSABJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-22-8-10-23(11-9-22)18(24)14-4-2-3-5-16(14)21-17-7-6-13(19)12-15(17)20/h2-7,12,21H,8-11,20H2,1H3.
What are the key properties of [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 344.85 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 12834765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).