3-(dimethylamino)propanamide;docosanoic acid

C27H56N2O3 — CID 87446955

IUPAC3-(dimethylamino)propanamide;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCC(N)=O
InChIInChI=1S/C22H44O2.C5H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7(2)4-3-5(6)8/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H2,6,8)
InChIKeyZIEWYBAKQBYTLU-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.32
Rot. Bonds23

About 3-(dimethylamino)propanamide;docosanoic acid

3-(dimethylamino)propanamide;docosanoic acid (PubChem CID 87446955) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is 3-(dimethylamino)propanamide;docosanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)propanamide;docosanoic acid
PubChem CID87446955
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC Name3-(dimethylamino)propanamide;docosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCC(N)=O
InChIInChI=1S/C22H44O2.C5H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7(2)4-3-5(6)8/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H2,6,8)
InChIKeyZIEWYBAKQBYTLU-UHFFFAOYSA-N
XLogP7.32
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.32
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

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CID 19807771
dodecanamide;dodecanoic acid
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N,N-dimethylicosan-1-amine;hexanoic acid
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decanamide;N,N-dimethylpropan-1-amine
CID 160827812
N,N-dimethylhexan-1-amine;hexanediamide
CID 174907483
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
nonanoic acid;pentanediamide
CID 175768289
CID 172852931
CID 172852931
decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N',N'-dimethylpropane-1,3-diamine;octanoic acid
CID 172808646
2-(dimethylamino)ethanol;octacosanoic acid
CID 71441848
N,N-dimethylmethanamine;octanoic acid
CID 173098896

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propanamide;docosanoic acid?
The IUPAC name of 3-(dimethylamino)propanamide;docosanoic acid (CID 87446955) is 3-(dimethylamino)propanamide;docosanoic acid.
What is the SMILES notation for 3-(dimethylamino)propanamide;docosanoic acid?
The canonical SMILES for 3-(dimethylamino)propanamide;docosanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)O.CN(C)CCC(N)=O.
What is the InChIKey of 3-(dimethylamino)propanamide;docosanoic acid?
The InChIKey is ZIEWYBAKQBYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2.C5H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-7(2)4-3-5(6)8/h2-21H2,1H3,(H,23,24);3-4H2,1-2H3,(H2,6,8).
What are the key properties of 3-(dimethylamino)propanamide;docosanoic acid?
3-(dimethylamino)propanamide;docosanoic acid has a molecular weight of 456.76 g/mol, XLogP of 7.32, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propanamide;docosanoic acid is sourced from PubChem (CID 87446955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).