2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide

C21H28N4O — CID 119902578

IUPAC2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
SMILESCN1CCN(Cc2cccc(NC(=O)C(N)Cc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-10-12-25(13-11-24)16-18-8-5-9-19(14-18)23-21(26)20(22)15-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16,22H2,1H3,(H,23,26)
InChIKeyQJSHPVLDCXFAES-UHFFFAOYSA-N
MW352.48 g/mol
LogP1.94
Rot. Bonds6

About 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide

2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide (PubChem CID 119902578) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
PubChem CID119902578
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide
SMILESCN1CCN(Cc2cccc(NC(=O)C(N)Cc3ccccc3)c2)CC1
InChIInChI=1S/C21H28N4O/c1-24-10-12-25(13-11-24)16-18-8-5-9-19(14-18)23-21(26)20(22)15-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16,22H2,1H3,(H,23,26)
InChIKeyQJSHPVLDCXFAES-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
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CID 120613542
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-phenylpropanamide
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2-amino-N-(4-methylpiperazin-1-yl)-3-phenylpropanamide
CID 83015503
2-amino-N-(3-iodophenyl)-3-phenylpropanamide
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(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120613822
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-(2-propan-2-yloxyphenyl)acetamide
CID 52815152

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide?
The IUPAC name of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide (CID 119902578) is 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide?
The canonical SMILES for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide is CN1CCN(Cc2cccc(NC(=O)C(N)Cc3ccccc3)c2)CC1.
What is the InChIKey of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide?
The InChIKey is QJSHPVLDCXFAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-24-10-12-25(13-11-24)16-18-8-5-9-19(14-18)23-21(26)20(22)15-17-6-3-2-4-7-17/h2-9,14,20H,10-13,15-16,22H2,1H3,(H,23,26).
What are the key properties of 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide?
2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide has a molecular weight of 352.48 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 119902578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).