acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide

C13H27N3O4 — CID 157202604

IUPACacetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
SMILESC[15N](C)C(CCCCNC([13CH3])=O)C(=O)[15NH][13CH3].[13CH3]C(=O)O
InChIInChI=1S/C11H23N3O2.C2H4O2/c1-9(15)13-8-6-5-7-10(14(3)4)11(16)12-2;1-2(3)4/h10H,5-8H2,1-4H3,(H,12,16)(H,13,15);1H3,(H,3,4)/i1+1,2+1,12+1,14+1;1+1
InChIKeyCPDCPKLEXOHWFS-BNYLBQBDSA-N
MW294.34 g/mol
LogP0.06
Rot. Bonds7

About acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide

acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide (PubChem CID 157202604) has the molecular formula C13H27N3O4 and a molecular weight of 294.34 g/mol. Its IUPAC name is acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide.

Molecular Properties

Compound Nameacetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
PubChem CID157202604
Molecular FormulaC13H27N3O4
Molecular Weight294.34 g/mol
Exact Mass294.20
IUPAC Nameacetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide
SMILESC[15N](C)C(CCCCNC([13CH3])=O)C(=O)[15NH][13CH3].[13CH3]C(=O)O
InChIInChI=1S/C11H23N3O2.C2H4O2/c1-9(15)13-8-6-5-7-10(14(3)4)11(16)12-2;1-2(3)4/h10H,5-8H2,1-4H3,(H,12,16)(H,13,15);1H3,(H,3,4)/i1+1,2+1,12+1,14+1;1+1
InChIKeyCPDCPKLEXOHWFS-BNYLBQBDSA-N
XLogP0.06
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-acetamido-2-(dimethylamino)-N-(113C)methylhexan(15N)amide;acetic acid
CID 157202614
3-[[6-(acetylamino)-2-[methyl((113C)methyl)amino]hexanoyl](15N)amino](313C)propanoic acid
CID 153498673
2-[[6-acetamido-2-(dimethylamino)hexanoyl]amino]acetic acid
CID 166950871
3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino](313C)propanoic acid
CID 153498701
2-(dimethylamino)-N-methylhexanamide
CID 126638644
7-acetamido-N-methyl-2-(methylamino)heptanamide
CID 129308900
6-[2,6-bis(dimethylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 58587429
(2S)-2-(dimethylamino)-6-(methylamino)hexanoic acid
CID 54093376
(2,5-dioxopyrrolidin-1-yl) 3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoate
CID 135251379
ethane;N-(6-methylheptyl)acetamide;molecular hydrogen
CID 145404699
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
3-[[6-(acetylamino)-2-((113C)methylamino)hexanoyl]amino]propanoic acid
CID 162702217

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide?
The IUPAC name of acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide (CID 157202604) is acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide.
What is the SMILES notation for acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide?
The canonical SMILES for acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide is C[15N](C)C(CCCCNC([13CH3])=O)C(=O)[15NH][13CH3].[13CH3]C(=O)O.
What is the InChIKey of acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide?
The InChIKey is CPDCPKLEXOHWFS-BNYLBQBDSA-N. The full InChI is InChI=1S/C11H23N3O2.C2H4O2/c1-9(15)13-8-6-5-7-10(14(3)4)11(16)12-2;1-2(3)4/h10H,5-8H2,1-4H3,(H,12,16)(H,13,15);1H3,(H,3,4)/i1+1,2+1,12+1,14+1;1+1.
What are the key properties of acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide?
acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide has a molecular weight of 294.34 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(acetylamino)-2-(dimethylamino)-N-(113C)methylhexan(15N)amide is sourced from PubChem (CID 157202604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).