N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide

C10H18N2O2 — CID 167167888

IUPACN-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide
SMILESC=C([C@H](CCC=O)NC(C)=O)N(C)C
InChIInChI=1S/C10H18N2O2/c1-8(12(3)4)10(6-5-7-13)11-9(2)14/h7,10H,1,5-6H2,2-4H3,(H,11,14)/t10-/m0/s1
InChIKeyQPHVSVNFAMIGCA-JTQLQIEISA-N
MW198.27 g/mol
LogP0.55
Rot. Bonds6

About N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide

N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide (PubChem CID 167167888) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide
PubChem CID167167888
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC NameN-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide
SMILESC=C([C@H](CCC=O)NC(C)=O)N(C)C
InChIInChI=1S/C10H18N2O2/c1-8(12(3)4)10(6-5-7-13)11-9(2)14/h7,10H,1,5-6H2,2-4H3,(H,11,14)/t10-/m0/s1
InChIKeyQPHVSVNFAMIGCA-JTQLQIEISA-N
XLogP0.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
N-(2,6-dioxohexan-3-yl)propanamide
CID 177190618
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
4-(ethylamino)-5-oxohexanal
CID 155034018
N,2-dimethyl-5-oxopentanamide
CID 20693317
2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
(4S)-4-acetamido-5-hydroxyhex-5-enoic acid
CID 58379239
N-[(2R)-1,3-dihydroxybut-3-en-2-yl]acetamide
CID 87061144
(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
(2S)-2-(3-carboxylatopropanoylamino)-5-oxopentanoate
CID 25244043
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
2-acetamidopentanamide
CID 23273489

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide?
The IUPAC name of N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide (CID 167167888) is N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide?
The canonical SMILES for N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide is C=C([C@H](CCC=O)NC(C)=O)N(C)C.
What is the InChIKey of N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide?
The InChIKey is QPHVSVNFAMIGCA-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8(12(3)4)10(6-5-7-13)11-9(2)14/h7,10H,1,5-6H2,2-4H3,(H,11,14)/t10-/m0/s1.
What are the key properties of N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide?
N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide has a molecular weight of 198.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(dimethylamino)-6-oxohex-1-en-3-yl]acetamide is sourced from PubChem (CID 167167888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).