N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide

C16H34N2OS — CID 139446931

IUPACN-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
SMILESCC(C)(C)CCNCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C16H34N2OS/c1-15(2,3)8-9-17-10-11-18-14(19)7-12-20-13-16(4,5)6/h17H,7-13H2,1-6H3,(H,18,19)
InChIKeyKQJZAQUBTLNLCA-UHFFFAOYSA-N
MW302.53 g/mol
LogP3.30
Rot. Bonds9

About N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide

N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide (PubChem CID 139446931) has the molecular formula C16H34N2OS and a molecular weight of 302.53 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
PubChem CID139446931
Molecular FormulaC16H34N2OS
Molecular Weight302.53 g/mol
Exact Mass302.24
IUPAC NameN-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide
SMILESCC(C)(C)CCNCCNC(=O)CCSCC(C)(C)C
InChIInChI=1S/C16H34N2OS/c1-15(2,3)8-9-17-10-11-18-14(19)7-12-20-13-16(4,5)6/h17H,7-13H2,1-6H3,(H,18,19)
InChIKeyKQJZAQUBTLNLCA-UHFFFAOYSA-N
XLogP3.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167212
N-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethyl]-3-methylbutanamide
CID 135139796
N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-7,7-dimethyloctanamide
CID 135193572
2-(3,3-dimethylbutylamino)ethylurea
CID 83109796
5-[2-[3-(3,3-dimethylbutylamino)propanoylamino]ethylsulfanyl]-3,3-dimethylpentanoic acid
CID 57211881
N-(3,3-dimethylbutyl)butanamide
CID 115580246
N-(4,4-dimethylpentyl)-6-oxohexanamide
CID 171520123
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2,2-dimethylpropylsulfanyl)propanamide;methane
CID 159538287
N-[2-(ethylamino)ethyl]-5,5-dimethylhexanamide;hydrochloride
CID 119509534
N-(3,3-dimethylbutyl)-3-[(7,7-dimethyl-3-oxooctyl)disulfanyl]propanamide
CID 159781193
4-(3,3-dimethylbutylamino)butan-2-one
CID 115235867
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4,4-dimethylpentanamide
CID 155054535

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide?
The IUPAC name of N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide (CID 139446931) is N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide?
The canonical SMILES for N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide is CC(C)(C)CCNCCNC(=O)CCSCC(C)(C)C.
What is the InChIKey of N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide?
The InChIKey is KQJZAQUBTLNLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2OS/c1-15(2,3)8-9-17-10-11-18-14(19)7-12-20-13-16(4,5)6/h17H,7-13H2,1-6H3,(H,18,19).
What are the key properties of N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide?
N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide has a molecular weight of 302.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutylamino)ethyl]-3-(2,2-dimethylpropylsulfanyl)propanamide is sourced from PubChem (CID 139446931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).