N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide

C17H28N2OS — CID 107020130

IUPACN-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide
SMILESCCN(CC)C(CNC(=O)C(S)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2OS/c1-5-19(6-2)15(14-10-8-7-9-11-14)12-18-17(20)16(21)13(3)4/h7-11,13,15-16,21H,5-6,12H2,1-4H3,(H,18,20)
InChIKeyVKMBAYBLCBEQPK-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.14
Rot. Bonds8

About N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide

N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide (PubChem CID 107020130) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide
PubChem CID107020130
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide
SMILESCCN(CC)C(CNC(=O)C(S)C(C)C)c1ccccc1
InChIInChI=1S/C17H28N2OS/c1-5-19(6-2)15(14-10-8-7-9-11-14)12-18-17(20)16(21)13(3)4/h7-11,13,15-16,21H,5-6,12H2,1-4H3,(H,18,20)
InChIKeyVKMBAYBLCBEQPK-UHFFFAOYSA-N
XLogP3.14
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[2-(diethylamino)-2-phenylethyl]-3-methylbutanamide
CID 61148338
2-amino-N-[2-(diethylamino)-2-phenylethyl]-2-phenylacetamide
CID 119399166
(2S)-2-amino-N-[2-(diethylamino)-2-phenylethyl]-3,3-dimethylbutanamide
CID 119399219
2-[[2-(diethylamino)-2-phenylethyl]amino]-2-oxoacetic acid
CID 43444924
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-methylpentanamide
CID 75386938
N-[2-(diethylamino)-2-phenylethyl]-3-sulfanylpropanamide
CID 107020132
3-[2-(diethylamino)-2-phenylethyl]-1-ethyl-1-methylurea
CID 115603913
2-[[2-(diethylamino)-2-phenylethyl]carbamoylamino]acetic acid
CID 43445777
4-bromo-N-[(2S)-1-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 25471623
N-[(2R)-2-(diethylamino)-2-phenylethyl]cyclobutanecarboxamide
CID 51922888
trans-(1R,2R)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-methylcyclopropane-1-carboxamide
CID 129419786
(2R)-2-chloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 39869905

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide (CID 107020130) is N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide is CCN(CC)C(CNC(=O)C(S)C(C)C)c1ccccc1.
What is the InChIKey of N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide?
The InChIKey is VKMBAYBLCBEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-5-19(6-2)15(14-10-8-7-9-11-14)12-18-17(20)16(21)13(3)4/h7-11,13,15-16,21H,5-6,12H2,1-4H3,(H,18,20).
What are the key properties of N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide?
N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide has a molecular weight of 308.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-phenylethyl]-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107020130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).