(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride

C16H29Cl3N4O — CID 119901051

IUPAC(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccccc1N1CCN(CC)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H26N4O.3ClH/c1-3-13(17)16(21)18-14-7-5-6-8-15(14)20-11-9-19(4-2)10-12-20;;;/h5-8,13H,3-4,9-12,17H2,1-2H3,(H,18,21);3*1H/t13-;;;/m0.../s1
InChIKeyAJLMBALPRXOPAJ-JEZXJMRTSA-N
MW399.79 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride

(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride (PubChem CID 119901051) has the molecular formula C16H29Cl3N4O and a molecular weight of 399.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
PubChem CID119901051
Molecular FormulaC16H29Cl3N4O
Molecular Weight399.79 g/mol
Exact Mass398.14
IUPAC Name(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccccc1N1CCN(CC)CC1.Cl.Cl.Cl
InChIInChI=1S/C16H26N4O.3ClH/c1-3-13(17)16(21)18-14-7-5-6-8-15(14)20-11-9-19(4-2)10-12-20;;;/h5-8,13H,3-4,9-12,17H2,1-2H3,(H,18,21);3*1H/t13-;;;/m0.../s1
InChIKeyAJLMBALPRXOPAJ-JEZXJMRTSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 119954238
(2S)-2-amino-N-(2-pyrrolidin-1-ylphenyl)pentanamide
CID 107568445
4-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901069
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3S)-1-hydroxypentan-3-yl]urea
CID 95635525
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3R)-1-hydroxypentan-3-yl]urea
CID 95635526
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
2-amino-N-(2-pyrrolidin-1-ylphenyl)propanamide;hydrochloride
CID 119164504
N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901029
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
1-[1-(4-chlorophenyl)ethyl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
CID 55695945
5-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-methylbenzamide
CID 120647841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride (CID 119901051) is (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride is CC[C@H](N)C(=O)Nc1ccccc1N1CCN(CC)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride?
The InChIKey is AJLMBALPRXOPAJ-JEZXJMRTSA-N. The full InChI is InChI=1S/C16H26N4O.3ClH/c1-3-13(17)16(21)18-14-7-5-6-8-15(14)20-11-9-19(4-2)10-12-20;;;/h5-8,13H,3-4,9-12,17H2,1-2H3,(H,18,21);3*1H/t13-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride?
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride has a molecular weight of 399.79 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride is sourced from PubChem (CID 119901051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).