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

C29H60N2O3 — CID 175233705

IUPACN,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
SMILESCCCCCCCCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1
InChIInChI=1S/C18H37NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-17H2,1H3,(H2,19,20);1-5H2;4-5H2,1-3H3
InChIKeyPOUSBJOAIPTTLC-UHFFFAOYSA-N
MW484.81 g/mol
LogP7.79
Rot. Bonds18

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

N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one (PubChem CID 175233705) has the molecular formula C29H60N2O3 and a molecular weight of 484.81 g/mol. Its IUPAC name is N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one.

Molecular Properties

Compound NameN,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
PubChem CID175233705
Molecular FormulaC29H60N2O3
Molecular Weight484.81 g/mol
Exact Mass484.46
IUPAC NameN,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one
SMILESCCCCCCCCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1
InChIInChI=1S/C18H37NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-17H2,1H3,(H2,19,20);1-5H2;4-5H2,1-3H3
InChIKeyPOUSBJOAIPTTLC-UHFFFAOYSA-N
XLogP7.79
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 57.79
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;dodecanamide;oxepan-2-one
CID 174892658
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;octadecanamide;oxepan-2-one?
The IUPAC name of N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one (CID 175233705) is N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one.
What is the SMILES notation for N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one?
The canonical SMILES for N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one is CCCCCCCCCCCCCCCCCC(N)=O.CCCN(C)C.O=C1CCCCCO1.
What is the InChIKey of N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one?
The InChIKey is POUSBJOAIPTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C6H10O2.C5H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-6-4-2-1-3-5-8-6;1-4-5-6(2)3/h2-17H2,1H3,(H2,19,20);1-5H2;4-5H2,1-3H3.
What are the key properties of N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one?
N,N-dimethylpropan-1-amine;octadecanamide;oxepan-2-one has a molecular weight of 484.81 g/mol, XLogP of 7.79, 18 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;octadecanamide;oxepan-2-one is sourced from PubChem (CID 175233705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).