(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride

C17H31Cl3N4O — CID 119900995

IUPAC(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)NCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H28N4O.3ClH/c1-2-16(18)17(22)19-8-9-20-10-12-21(13-11-20)14-15-6-4-3-5-7-15;;;/h3-7,16H,2,8-14,18H2,1H3,(H,19,22);3*1H/t16-;;;/m0.../s1
InChIKeyBYQVOQZVFNWMKJ-OKUPDQQSSA-N
MW413.82 g/mol
LogP1.92
Rot. Bonds7

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

(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride (PubChem CID 119900995) has the molecular formula C17H31Cl3N4O and a molecular weight of 413.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
PubChem CID119900995
Molecular FormulaC17H31Cl3N4O
Molecular Weight413.82 g/mol
Exact Mass412.16
IUPAC Name(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)NCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C17H28N4O.3ClH/c1-2-16(18)17(22)19-8-9-20-10-12-21(13-11-20)14-15-6-4-3-5-7-15;;;/h3-7,16H,2,8-14,18H2,1H3,(H,19,22);3*1H/t16-;;;/m0.../s1
InChIKeyBYQVOQZVFNWMKJ-OKUPDQQSSA-N
XLogP1.92
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-phenylpentanamide
CID 134014925
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-phenylmethoxypropanamide
CID 39301136
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
(2S)-2-amino-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 79025416
(2S)-2-amino-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119836236
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892815
(2R)-2-amino-N-[2-(4-methylpiperidin-1-yl)ethyl]-3-phenylpropanamide
CID 78984703
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-phenylpropanamide
CID 39985544
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
CID 119902437
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
(2S)-2-amino-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide;dihydrochloride
CID 119844586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride (CID 119900995) is (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride is CC[C@H](N)C(=O)NCCN1CCN(Cc2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride?
The InChIKey is BYQVOQZVFNWMKJ-OKUPDQQSSA-N. The full InChI is InChI=1S/C17H28N4O.3ClH/c1-2-16(18)17(22)19-8-9-20-10-12-21(13-11-20)14-15-6-4-3-5-7-15;;;/h3-7,16H,2,8-14,18H2,1H3,(H,19,22);3*1H/t16-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride?
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride has a molecular weight of 413.82 g/mol, XLogP of 1.92, 7 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-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride is sourced from PubChem (CID 119900995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).