2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride

C16H29Cl3N4O — CID 119903237

IUPAC2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
SMILESCN1CCN(C)C(CNC(=O)C(N)Cc2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C16H26N4O.3ClH/c1-19-8-9-20(2)14(12-19)11-18-16(21)15(17)10-13-6-4-3-5-7-13;;;/h3-7,14-15H,8-12,17H2,1-2H3,(H,18,21);3*1H
InChIKeySJYQGAHIGHAMCQ-UHFFFAOYSA-N
MW399.79 g/mol
LogP1.18
Rot. Bonds5

About 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride

2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride (PubChem CID 119903237) has the molecular formula C16H29Cl3N4O and a molecular weight of 399.79 g/mol. Its IUPAC name is 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride.

Molecular Properties

Compound Name2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
PubChem CID119903237
Molecular FormulaC16H29Cl3N4O
Molecular Weight399.79 g/mol
Exact Mass398.14
IUPAC Name2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride
SMILESCN1CCN(C)C(CNC(=O)C(N)Cc2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C16H26N4O.3ClH/c1-19-8-9-20(2)14(12-19)11-18-16(21)15(17)10-13-6-4-3-5-7-13;;;/h3-7,14-15H,8-12,17H2,1-2H3,(H,18,21);3*1H
InChIKeySJYQGAHIGHAMCQ-UHFFFAOYSA-N
XLogP1.18
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide
CID 78953659
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 103630194
(2S)-2-amino-N-[(2-methylcyclopropyl)methyl]-3-phenylpropanamide
CID 103795240
(2R)-2-amino-N-(1-methylpyrrolidin-3-yl)-3-phenylpropanamide
CID 78985707
2-amino-3-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]propanamide;dihydrochloride
CID 119866668
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
2-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-phenylpropanamide
CID 119849524
2-amino-N-(4-methylpiperazin-1-yl)-3-phenylpropanamide
CID 83015503
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
2-amino-3-phenyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854666
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119870926

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride?
The IUPAC name of 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride (CID 119903237) is 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride.
What is the SMILES notation for 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride?
The canonical SMILES for 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride is CN1CCN(C)C(CNC(=O)C(N)Cc2ccccc2)C1.Cl.Cl.Cl.
What is the InChIKey of 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride?
The InChIKey is SJYQGAHIGHAMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.3ClH/c1-19-8-9-20(2)14(12-19)11-18-16(21)15(17)10-13-6-4-3-5-7-13;;;/h3-7,14-15H,8-12,17H2,1-2H3,(H,18,21);3*1H.
What are the key properties of 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride?
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride has a molecular weight of 399.79 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-phenylpropanamide;trihydrochloride is sourced from PubChem (CID 119903237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).