(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride

C21H31Cl3N4O — CID 119902129

IUPAC(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
SMILESC[C@@H](N)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N4O.3ClH/c1-17(22)21(26)23-15-18-7-5-6-8-19(18)16-24-11-13-25(14-12-24)20-9-3-2-4-10-20;;;/h2-10,17H,11-16,22H2,1H3,(H,23,26);3*1H/t17-;;;/m1.../s1
InChIKeyMPQPDGGLMZOGDI-NMRXSTGRSA-N
MW461.87 g/mol
LogP3.24
Rot. Bonds6

About (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride

(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride (PubChem CID 119902129) has the molecular formula C21H31Cl3N4O and a molecular weight of 461.87 g/mol. Its IUPAC name is (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
PubChem CID119902129
Molecular FormulaC21H31Cl3N4O
Molecular Weight461.87 g/mol
Exact Mass460.16
IUPAC Name(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
SMILESC[C@@H](N)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C21H28N4O.3ClH/c1-17(22)21(26)23-15-18-7-5-6-8-19(18)16-24-11-13-25(14-12-24)20-9-3-2-4-10-20;;;/h2-10,17H,11-16,22H2,1H3,(H,23,26);3*1H/t17-;;;/m1.../s1
InChIKeyMPQPDGGLMZOGDI-NMRXSTGRSA-N
XLogP3.24
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55691045
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
2-(4-methoxyphenoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 36554280
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
2-phenyl-5-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46434400
2-(difluoromethoxy)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 39172415
(2R)-2-amino-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119845332
(3R)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]oxolane-3-carboxamide
CID 52507274
(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 43346970

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride?
The IUPAC name of (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride (CID 119902129) is (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride?
The canonical SMILES for (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride is C[C@@H](N)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride?
The InChIKey is MPQPDGGLMZOGDI-NMRXSTGRSA-N. The full InChI is InChI=1S/C21H28N4O.3ClH/c1-17(22)21(26)23-15-18-7-5-6-8-19(18)16-24-11-13-25(14-12-24)20-9-3-2-4-10-20;;;/h2-10,17H,11-16,22H2,1H3,(H,23,26);3*1H/t17-;;;/m1.../s1.
What are the key properties of (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride?
(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride has a molecular weight of 461.87 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride is sourced from PubChem (CID 119902129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).