N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one

C23H48N2O3 — CID 174892658

IUPACN,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
SMILESCCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1
InChIInChI=1S/C12H25NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-11H2,1H3,(H2,13,14);1-5H2;4-5H2,1-3H3
InChIKeyPSDSGPHTXDGVLA-UHFFFAOYSA-N
MW400.65 g/mol
LogP5.45
Rot. Bonds12

About N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one

N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one (PubChem CID 174892658) has the molecular formula C23H48N2O3 and a molecular weight of 400.65 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
PubChem CID174892658
Molecular FormulaC23H48N2O3
Molecular Weight400.65 g/mol
Exact Mass400.37
IUPAC NameN,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one
SMILESCCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1
InChIInChI=1S/C12H25NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-11H2,1H3,(H2,13,14);1-5H2;4-5H2,1-3H3
InChIKeyPSDSGPHTXDGVLA-UHFFFAOYSA-N
XLogP5.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
CID 175233705
decanamide;N,N-dimethylpropan-1-amine
CID 160827812
oxepan-2-one;1-undecoxyundecane
CID 174792419
N,N-dimethylhexan-1-amine;hexanediamide
CID 174907483
(13E)-13-heptoxyimino-oxacyclohexadecan-2-one
CID 24756670
4-nonadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326457
4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326459
4-pentadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326453
oxolan-2-one;12-(oxomethylidene)octadecanoic acid
CID 159831329
butanedioic acid;oxepan-2-one
CID 70165852
cyclohexanone;N-cyclohexylidenehydroxylamine;hexanamide
CID 160555328
methane;1-(methoxymethoxy)hexane;oxepan-2-one
CID 158905671

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one?
The IUPAC name of N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one (CID 174892658) is N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one.
What is the SMILES notation for N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one?
The canonical SMILES for N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one is CCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1.
What is the InChIKey of N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one?
The InChIKey is PSDSGPHTXDGVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-11H2,1H3,(H2,13,14);1-5H2;4-5H2,1-3H3.
What are the key properties of N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one?
N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one has a molecular weight of 400.65 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpropan-1-amine;dodecanamide;oxepan-2-one is sourced from PubChem (CID 174892658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).