2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide

C17H26N2O2S — CID 71970349

IUPAC2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide
SMILESCSCCCCNC(=O)N1CCOC(C)(c2ccccc2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(15-8-4-3-5-9-15)14-19(11-12-21-17)16(20)18-10-6-7-13-22-2/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,20)
InChIKeyWBVJYHNAUUQMLD-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.09
Rot. Bonds6

About 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide

2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide (PubChem CID 71970349) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide
PubChem CID71970349
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide
SMILESCSCCCCNC(=O)N1CCOC(C)(c2ccccc2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(15-8-4-3-5-9-15)14-19(11-12-21-17)16(20)18-10-6-7-13-22-2/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,20)
InChIKeyWBVJYHNAUUQMLD-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(3-cyanophenyl)methyl]-2-methyl-2-phenylmorpholine-4-carboxamide
CID 97090709
2-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-phenylmorpholine-4-carboxamide
CID 166218985
2,2-dimethyl-N-[(1-phenylcyclopropyl)methyl]morpholine-4-carboxamide
CID 38290092
3-[(2R)-2-methyl-2-phenylmorpholine-4-carbonyl]benzoic acid
CID 124688908
3-ethyl-1-(4-methylsulfanylbutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 113488071
N-(3-methoxypropyl)-N,2-dimethyl-2-phenylmorpholine-4-carboxamide
CID 91651334
7-hydroxy-1-(2-methyl-2-phenylmorpholin-4-yl)octan-1-one
CID 126835034
2-[(2R)-2-methyl-2-phenylmorpholin-4-yl]acetic acid
CID 124692791
N-benzyl-2,2-dimethylmorpholine-4-carboxamide
CID 38286944
[1-(difluoromethyl)cyclopropyl]-(2-methyl-2-phenylmorpholin-4-yl)methanone
CID 126817191
4-[(2R)-2-methyl-2-phenylmorpholin-4-yl]butanoic acid
CID 124573817
2-[3-methyl-1-(4-methylsulfanylbutylcarbamoyl)azetidin-3-yl]oxyacetic acid
CID 102659152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide?
The IUPAC name of 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide (CID 71970349) is 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide?
The canonical SMILES for 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide is CSCCCCNC(=O)N1CCOC(C)(c2ccccc2)C1.
What is the InChIKey of 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide?
The InChIKey is WBVJYHNAUUQMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(15-8-4-3-5-9-15)14-19(11-12-21-17)16(20)18-10-6-7-13-22-2/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,20).
What are the key properties of 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide?
2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide has a molecular weight of 322.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(4-methylsulfanylbutyl)-2-phenylmorpholine-4-carboxamide is sourced from PubChem (CID 71970349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).