(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride

C14H33Cl3N4O — CID 119902941

IUPAC(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride
SMILESCC(CN1CCN(C)CC1)NC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C14H30N4O.3ClH/c1-11(10-18-8-6-17(5)7-9-18)16-13(19)12(15)14(2,3)4;;;/h11-12H,6-10,15H2,1-5H3,(H,16,19);3*1H/t11?,12-;;;/m1.../s1
InChIKeyLTQVJDFTESJSLE-MYOOBKTRSA-N
MW379.80 g/mol
LogP1.38
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride (PubChem CID 119902941) has the molecular formula C14H33Cl3N4O and a molecular weight of 379.80 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride
PubChem CID119902941
Molecular FormulaC14H33Cl3N4O
Molecular Weight379.80 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride
SMILESCC(CN1CCN(C)CC1)NC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.Cl
InChIInChI=1S/C14H30N4O.3ClH/c1-11(10-18-8-6-17(5)7-9-18)16-13(19)12(15)14(2,3)4;;;/h11-12H,6-10,15H2,1-5H3,(H,16,19);3*1H/t11?,12-;;;/m1.../s1
InChIKeyLTQVJDFTESJSLE-MYOOBKTRSA-N
XLogP1.38
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride with MolForge

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Related Compounds

2-amino-3,3-dimethyl-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 76893128
(2S)-2-amino-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-3,3-dimethylbutanamide;dihydrochloride
CID 119863522
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 61161578
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 103928461
(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
CID 119849543
(2R)-2-amino-3,3-dimethyl-N-(2-methyl-3-piperidin-1-ylpropyl)butanamide
CID 103929423
2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)butan-2-yl]propanamide
CID 163271288
(2R)-2-amino-N-(1-cyclopropylpropan-2-yl)-3,3-dimethylbutanamide
CID 103929976
(2R)-2-amino-3-methyl-N-(1-morpholin-4-ylpropan-2-yl)butanamide
CID 79011788
(2S)-2-amino-N-[1-(dimethylamino)propan-2-yl]-3,3-dimethylbutanamide
CID 82945253
(2R)-2-amino-N-(1-morpholin-4-ylpropan-2-yl)propanamide
CID 78972664
2-amino-3-methoxy-N-(1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 81088313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride (CID 119902941) is (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride is CC(CN1CCN(C)CC1)NC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride?
The InChIKey is LTQVJDFTESJSLE-MYOOBKTRSA-N. The full InChI is InChI=1S/C14H30N4O.3ClH/c1-11(10-18-8-6-17(5)7-9-18)16-13(19)12(15)14(2,3)4;;;/h11-12H,6-10,15H2,1-5H3,(H,16,19);3*1H/t11?,12-;;;/m1.../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride has a molecular weight of 379.80 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]butanamide;trihydrochloride is sourced from PubChem (CID 119902941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).