(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride

C18H31Cl3N4O3 — CID 119900951

IUPAC(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O3.3ClH/c1-2-15(19)18(23)20-16-4-3-14(21-5-9-24-10-6-21)13-17(16)22-7-11-25-12-8-22;;;/h3-4,13,15H,2,5-12,19H2,1H3,(H,20,23);3*1H/t15-;;;/m0.../s1
InChIKeyLFLANROIJSEOSA-CFZZCFLMSA-N
MW457.83 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride

(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride (PubChem CID 119900951) has the molecular formula C18H31Cl3N4O3 and a molecular weight of 457.83 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
PubChem CID119900951
Molecular FormulaC18H31Cl3N4O3
Molecular Weight457.83 g/mol
Exact Mass456.15
IUPAC Name(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1.Cl.Cl.Cl
InChIInChI=1S/C18H28N4O3.3ClH/c1-2-15(19)18(23)20-16-4-3-14(21-5-9-24-10-6-21)13-17(16)22-7-11-25-12-8-22;;;/h3-4,13,15H,2,5-12,19H2,1H3,(H,20,23);3*1H/t15-;;;/m0.../s1
InChIKeyLFLANROIJSEOSA-CFZZCFLMSA-N
XLogP2.30
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[(2S)-2-aminobutanoyl]amino]-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840954
(2S,3R)-N-(2,4-dimorpholin-4-ylphenyl)-3-methyl-2-phenylpentanamide
CID 41307253
(2R,3R)-N-(2,4-dimorpholin-4-ylphenyl)-3-methyl-2-phenylpentanamide
CID 41307264
(2R)-2-(carbamoylamino)-N-(2,4-dimorpholin-4-ylphenyl)-4-methylsulfanylbutanamide
CID 40974690
4-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide
CID 119900958
(2R)-2-(4-bromophenoxy)-N-(2,4-dimorpholin-4-ylphenyl)propanamide
CID 25337305
N-(2,4-dimorpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 112761839
2-ethyl-N-(2-morpholin-4-ylphenyl)butanamide
CID 110756603
(2S)-2-amino-N-(6-morpholin-4-yl-3-pyridinyl)butanamide;dihydrochloride
CID 119839706
2-ethyl-N-(2-methoxy-5-morpholin-4-ylphenyl)butanamide
CID 110359745
N-[(2R)-1-(2,4-dimorpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methylbenzamide
CID 41080718
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride?
The IUPAC name of (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride (CID 119900951) is (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride?
The canonical SMILES for (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride is CC[C@H](N)C(=O)Nc1ccc(N2CCOCC2)cc1N1CCOCC1.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride?
The InChIKey is LFLANROIJSEOSA-CFZZCFLMSA-N. The full InChI is InChI=1S/C18H28N4O3.3ClH/c1-2-15(19)18(23)20-16-4-3-14(21-5-9-24-10-6-21)13-17(16)22-7-11-25-12-8-22;;;/h3-4,13,15H,2,5-12,19H2,1H3,(H,20,23);3*1H/t15-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride?
(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride has a molecular weight of 457.83 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride is sourced from PubChem (CID 119900951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).