N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide

C15H23N3O3S — CID 167809937

IUPACN-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide
SMILESCSC(CO)C(C)NC(=O)C(=O)Nc1cc(C)cc(CN)c1
InChIInChI=1S/C15H23N3O3S/c1-9-4-11(7-16)6-12(5-9)18-15(21)14(20)17-10(2)13(8-19)22-3/h4-6,10,13,19H,7-8,16H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyQUAQHTCEWNBQKK-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.62
Rot. Bonds6

About N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide

N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide (PubChem CID 167809937) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide
PubChem CID167809937
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide
SMILESCSC(CO)C(C)NC(=O)C(=O)Nc1cc(C)cc(CN)c1
InChIInChI=1S/C15H23N3O3S/c1-9-4-11(7-16)6-12(5-9)18-15(21)14(20)17-10(2)13(8-19)22-3/h4-6,10,13,19H,7-8,16H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyQUAQHTCEWNBQKK-UHFFFAOYSA-N
XLogP0.62
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(3-methylphenyl)urea
CID 113240160
1-(2-bromo-4-methylphenyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
CID 111442947
N-[3-(aminomethyl)-5-methylphenyl]prop-2-enamide
CID 131209369
4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-methylthiophene-2-carboxamide
CID 114150699
2-cyclopentylidene-N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide
CID 97247758
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)thiophene-2-carboxamide
CID 103798681
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,5-dimethylthiophene-3-carboxamide
CID 103798853
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-(3-methylphenyl)acetamide
CID 106160802
2-amino-3-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 114150718
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
5-amino-2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methylbenzamide
CID 106152505
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide?
The IUPAC name of N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide (CID 167809937) is N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide is CSC(CO)C(C)NC(=O)C(=O)Nc1cc(C)cc(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide?
The InChIKey is QUAQHTCEWNBQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-9-4-11(7-16)6-12(5-9)18-15(21)14(20)17-10(2)13(8-19)22-3/h4-6,10,13,19H,7-8,16H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide?
N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide has a molecular weight of 325.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-methylphenyl]-N'-(4-hydroxy-3-methylsulfanylbutan-2-yl)oxamide is sourced from PubChem (CID 167809937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).