4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride

C16H27Cl2N3OS — CID 119869698

IUPAC4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccccc1CN1CCSCC1.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-17-8-4-7-16(20)18-15-6-3-2-5-14(15)13-19-9-11-21-12-10-19;;/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20);2*1H
InChIKeyJSMGSAFLRQVXEA-UHFFFAOYSA-N
MW380.39 g/mol
LogP3.02
Rot. Bonds7

About 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride

4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride (PubChem CID 119869698) has the molecular formula C16H27Cl2N3OS and a molecular weight of 380.39 g/mol. Its IUPAC name is 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
PubChem CID119869698
Molecular FormulaC16H27Cl2N3OS
Molecular Weight380.39 g/mol
Exact Mass379.13
IUPAC Name4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)Nc1ccccc1CN1CCSCC1.Cl.Cl
InChIInChI=1S/C16H25N3OS.2ClH/c1-17-8-4-7-16(20)18-15-6-3-2-5-14(15)13-19-9-11-21-12-10-19;;/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20);2*1H
InChIKeyJSMGSAFLRQVXEA-UHFFFAOYSA-N
XLogP3.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057838
3-(2-methylpropoxy)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 51100289
4-(4-chlorophenyl)-4-oxo-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057882
4-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55204824
N-[2-[(dimethylamino)methyl]phenyl]-4-(methylamino)butanamide
CID 54924337
2-(4-fluorophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 49004814
N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-4-oxo-4-phenylbutanamide
CID 49065284
N-[4-[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 49008672
5-chloro-N-[2-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 43701552
4-(methylamino)-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670453
2-(4-sulfamoylphenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 56539073

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride (CID 119869698) is 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride is CNCCCC(=O)Nc1ccccc1CN1CCSCC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride?
The InChIKey is JSMGSAFLRQVXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS.2ClH/c1-17-8-4-7-16(20)18-15-6-3-2-5-14(15)13-19-9-11-21-12-10-19;;/h2-3,5-6,17H,4,7-13H2,1H3,(H,18,20);2*1H.
What are the key properties of 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride?
4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride has a molecular weight of 380.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119869698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).