3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride

C22H31Cl2N3O3 — CID 120613445

IUPAC3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cc(NC2CCN(C(=O)CCc3ccccc3N)CC2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-27-19-13-18(14-20(15-19)28-2)24-17-9-11-25(12-10-17)22(26)8-7-16-5-3-4-6-21(16)23;;/h3-6,13-15,17,24H,7-12,23H2,1-2H3;2*1H
InChIKeyXJIMHLAWFDHUEF-UHFFFAOYSA-N
MW456.41 g/mol
LogP4.17
Rot. Bonds7

About 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride

3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120613445) has the molecular formula C22H31Cl2N3O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID120613445
Molecular FormulaC22H31Cl2N3O3
Molecular Weight456.41 g/mol
Exact Mass455.17
IUPAC Name3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCOc1cc(NC2CCN(C(=O)CCc3ccccc3N)CC2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C22H29N3O3.2ClH/c1-27-19-13-18(14-20(15-19)28-2)24-17-9-11-25(12-10-17)22(26)8-7-16-5-3-4-6-21(16)23;;/h3-6,13-15,17,24H,7-12,23H2,1-2H3;2*1H
InChIKeyXJIMHLAWFDHUEF-UHFFFAOYSA-N
XLogP4.17
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-aminophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120610223
3-(2-aminophenyl)-1-(4-ethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120609548
3-(2-aminophenyl)-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612990
3-(2-aminophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 120609194
methyl N-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 110822101
1-[1-[3-(2-aminophenyl)propanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 120609351
3-(2-aminophenyl)-1-[4-(2-hydroxyethoxy)piperidin-1-yl]propan-1-one
CID 82015246
3-(2-aminophenyl)-1-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]propan-1-one
CID 120612989
2-[4-[3-(2-aminophenyl)propanoyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 120612201
3-(2-aminophenyl)-1-(4-methylazepan-1-yl)propan-1-one
CID 63625999
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride (CID 120613445) is 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride is COc1cc(NC2CCN(C(=O)CCc3ccccc3N)CC2)cc(OC)c1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is XJIMHLAWFDHUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3.2ClH/c1-27-19-13-18(14-20(15-19)28-2)24-17-9-11-25(12-10-17)22(26)8-7-16-5-3-4-6-21(16)23;;/h3-6,13-15,17,24H,7-12,23H2,1-2H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 456.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120613445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).