N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide

C16H23N3OS — CID 115898088

IUPACN-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCC(CSC)N(C)CCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H23N3OS/c1-4-15(12-21-3)19(2)9-8-16(20)18-14-7-5-6-13(10-14)11-17/h5-7,10,15H,4,8-9,12H2,1-3H3,(H,18,20)
InChIKeyGPNJPDIJDNRLAE-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.96
Rot. Bonds8

About N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide

N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide (PubChem CID 115898088) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
PubChem CID115898088
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
SMILESCCC(CSC)N(C)CCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H23N3OS/c1-4-15(12-21-3)19(2)9-8-16(20)18-14-7-5-6-13(10-14)11-17/h5-7,10,15H,4,8-9,12H2,1-3H3,(H,18,20)
InChIKeyGPNJPDIJDNRLAE-UHFFFAOYSA-N
XLogP2.96
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide (CID 115898088) is N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide is CCC(CSC)N(C)CCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
The InChIKey is GPNJPDIJDNRLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-4-15(12-21-3)19(2)9-8-16(20)18-14-7-5-6-13(10-14)11-17/h5-7,10,15H,4,8-9,12H2,1-3H3,(H,18,20).
What are the key properties of N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide?
N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide has a molecular weight of 305.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide is sourced from PubChem (CID 115898088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).