(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone

C21H26ClN3O — CID 129042819

IUPAC(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C)c(CCl)c3)CC2)ccc1N
InChIInChI=1S/C21H26ClN3O/c1-15-3-4-17(12-19(15)13-22)14-24-7-9-25(10-8-24)21(26)18-5-6-20(23)16(2)11-18/h3-6,11-12H,7-10,13-14,23H2,1-2H3
InChIKeyPUHSJIUUEXUQJQ-UHFFFAOYSA-N
MW371.91 g/mol
LogP3.58
Rot. Bonds4

About (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone

(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone (PubChem CID 129042819) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone
PubChem CID129042819
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(C)c(CCl)c3)CC2)ccc1N
InChIInChI=1S/C21H26ClN3O/c1-15-3-4-17(12-19(15)13-22)14-24-7-9-25(10-8-24)21(26)18-5-6-20(23)16(2)11-18/h3-6,11-12H,7-10,13-14,23H2,1-2H3
InChIKeyPUHSJIUUEXUQJQ-UHFFFAOYSA-N
XLogP3.58
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
CID 60953023
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 19294943
[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 60939271
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 60505787
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
4-[4-[(2,5-dimethylphenyl)methyl]piperazine-1-carbonyl]benzamide
CID 167850936
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 55685272
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone (CID 129042819) is (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(Cc3ccc(C)c(CCl)c3)CC2)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is PUHSJIUUEXUQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15-3-4-17(12-19(15)13-22)14-24-7-9-25(10-8-24)21(26)18-5-6-20(23)16(2)11-18/h3-6,11-12H,7-10,13-14,23H2,1-2H3.
What are the key properties of (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone?
(4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 371.91 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)-[4-[[3-(chloromethyl)-4-methylphenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129042819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).