3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

C21H28N4O — CID 120613542

IUPAC3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESCN1CCN(Cc2cccc(NC(=O)CCc3ccccc3N)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-17-5-4-7-19(15-17)23-21(26)10-9-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeyHQKXDJMRLSVEJJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.59
Rot. Bonds6

About 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide

3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (PubChem CID 120613542) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
PubChem CID120613542
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
SMILESCN1CCN(Cc2cccc(NC(=O)CCc3ccccc3N)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-17-5-4-7-19(15-17)23-21(26)10-9-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16,22H2,1H3,(H,23,26)
InChIKeyHQKXDJMRLSVEJJ-UHFFFAOYSA-N
XLogP2.59
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.59
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-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
CID 60580118
N-[3-[3-(2-aminophenyl)propanoylamino]phenyl]butanamide
CID 54795540
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56545126
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 52815152
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
CID 119902578
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-(2-aminophenyl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide;hydrochloride
CID 120609902
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
CID 120612373
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
3-(2-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide;hydrochloride
CID 120610897
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide (CID 120613542) is 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide is CN1CCN(Cc2cccc(NC(=O)CCc3ccccc3N)c2)CC1.
What is the InChIKey of 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
The InChIKey is HQKXDJMRLSVEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-24-11-13-25(14-12-24)16-17-5-4-7-19(15-17)23-21(26)10-9-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16,22H2,1H3,(H,23,26).
What are the key properties of 3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide?
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide has a molecular weight of 352.48 g/mol, XLogP of 2.59, 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)methyl]phenyl]propanamide is sourced from PubChem (CID 120613542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).