N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide

C16H26N2OS — CID 60936666

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCSc1ccc(CN(C)C(=O)CCCNC(C)C)cc1
InChIInChI=1S/C16H26N2OS/c1-13(2)17-11-5-6-16(19)18(3)12-14-7-9-15(20-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeySXYZUDRQLHLSNO-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.15
Rot. Bonds8

About N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide

N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide (PubChem CID 60936666) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
PubChem CID60936666
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCSc1ccc(CN(C)C(=O)CCCNC(C)C)cc1
InChIInChI=1S/C16H26N2OS/c1-13(2)17-11-5-6-16(19)18(3)12-14-7-9-15(20-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeySXYZUDRQLHLSNO-UHFFFAOYSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.15
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

N-[(4-hydroxyphenyl)methyl]-N-methyl-4-(propan-2-ylamino)butanamide
CID 54873535
N-benzyl-N-methyl-4-(propan-2-ylamino)butanamide
CID 60850765
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-[(4-hydroxyphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 54873511
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
N-[(3-hydroxyphenyl)methyl]-N-methyl-4-(propan-2-ylamino)butanamide
CID 54874164
N-[4-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-4-oxobutyl]thiophene-3-carboxamide
CID 78803151
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936975
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
CID 60851275
N-methyl-3-(propan-2-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 61259107
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936656
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide (CID 60936666) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide is CSc1ccc(CN(C)C(=O)CCCNC(C)C)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide?
The InChIKey is SXYZUDRQLHLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-13(2)17-11-5-6-16(19)18(3)12-14-7-9-15(20-4)10-8-14/h7-10,13,17H,5-6,11-12H2,1-4H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide has a molecular weight of 294.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60936666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).