3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride

C17H28Cl2N4O2 — CID 120612401

IUPAC3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
SMILESCN1CCN(C(=O)CCNC(=O)CCc2ccccc2N)CC1.Cl.Cl
InChIInChI=1S/C17H26N4O2.2ClH/c1-20-10-12-21(13-11-20)17(23)8-9-19-16(22)7-6-14-4-2-3-5-15(14)18;;/h2-5H,6-13,18H2,1H3,(H,19,22);2*1H
InChIKeyZXYRXUDTAIDYEI-UHFFFAOYSA-N
MW391.34 g/mol
LogP1.33
Rot. Bonds6

About 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride (PubChem CID 120612401) has the molecular formula C17H28Cl2N4O2 and a molecular weight of 391.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
PubChem CID120612401
Molecular FormulaC17H28Cl2N4O2
Molecular Weight391.34 g/mol
Exact Mass390.16
IUPAC Name3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
SMILESCN1CCN(C(=O)CCNC(=O)CCc2ccccc2N)CC1.Cl.Cl
InChIInChI=1S/C17H26N4O2.2ClH/c1-20-10-12-21(13-11-20)17(23)8-9-19-16(22)7-6-14-4-2-3-5-15(14)18;;/h2-5H,6-13,18H2,1H3,(H,19,22);2*1H
InChIKeyZXYRXUDTAIDYEI-UHFFFAOYSA-N
XLogP1.33
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.33
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

4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383
3-(2-aminophenyl)-N-[2-(4-methylpiperazin-1-yl)propyl]propanamide
CID 120613546
2-(4-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 119849520
3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 55097553
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
3-(2-aminophenyl)-N-[3-(dimethylamino)-3-oxopropyl]propanamide;hydrochloride
CID 120609267
3-(2-aminophenyl)-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]propanamide;dihydrochloride
CID 120613391
3-(2-aminophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 120612122
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
N-(3-acetamidopropyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120609121
3-(2-aminophenyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]propanamide
CID 120612672

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride (CID 120612401) is 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride is CN1CCN(C(=O)CCNC(=O)CCc2ccccc2N)CC1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride?
The InChIKey is ZXYRXUDTAIDYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.2ClH/c1-20-10-12-21(13-11-20)17(23)8-9-19-16(22)7-6-14-4-2-3-5-15(14)18;;/h2-5H,6-13,18H2,1H3,(H,19,22);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride has a molecular weight of 391.34 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).