N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide

C22H43N3O4 — CID 170966316

IUPACN-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)NCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC
InChIInChI=1S/C22H43N3O4/c1-7-9-10-12-19(27)23-13-20(28)25-15-22(5,6)17-29-16-21(3,4)14-24-18(26)11-8-2/h7-17H2,1-6H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyBNXBSIYDMWKXJS-UHFFFAOYSA-N
MW413.60 g/mol
LogP2.78
Rot. Bonds16

About N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide

N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide (PubChem CID 170966316) has the molecular formula C22H43N3O4 and a molecular weight of 413.60 g/mol. Its IUPAC name is N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
PubChem CID170966316
Molecular FormulaC22H43N3O4
Molecular Weight413.60 g/mol
Exact Mass413.33
IUPAC NameN-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide
SMILESCCCCCC(=O)NCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC
InChIInChI=1S/C22H43N3O4/c1-7-9-10-12-19(27)23-13-20(28)25-15-22(5,6)17-29-16-21(3,4)14-24-18(26)11-8-2/h7-17H2,1-6H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyBNXBSIYDMWKXJS-UHFFFAOYSA-N
XLogP2.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 52.78
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

N-[3-(2,2-dimethylbutoxy)-2,2-dimethylpropyl]hexadecanamide
CID 162756117
N-[3-[3-[3-(3-amino-2,2-dimethylpropoxy)propanoylamino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide;ethane
CID 171529103
N-[2,2-dimethyl-3-(octanoylamino)propyl]octanamide
CID 5147569
N-[3-[3-[[2-[methoxy(methyl)amino]acetyl]amino]-2,2-dimethylpropoxy]-2,2-dimethylpropyl]hexadecanamide
CID 170129030
N-[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]-3-methylbutanamide
CID 129177621
N-[3-(2-ethyl-2,4-dimethylpentoxy)-2,2-dimethylpropyl]butanamide
CID 178123006
N-[2,2-dimethyl-3-(methylamino)propyl]heptanamide
CID 115271233
4-[3-(butanoylamino)-2,2-dimethylpropoxy]-N-[3-[2-(methoxymethyl)-2-methylbutoxy]-2,2-dimethylpropyl]-3,3-dimethylbutanamide
CID 170966709
N-(3-amino-2,2-dimethyl-3-oxopropyl)hexanamide
CID 141198616
N-[2-(nonylamino)-2-oxoethyl]decanamide
CID 166872339
N-[2-(butylamino)-2-oxoethyl]butanamide
CID 112990615
N-(5-bromo-2,2-dimethylpentyl)heptanamide
CID 106145537

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide?
The IUPAC name of N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide (CID 170966316) is N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide.
What is the SMILES notation for N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide?
The canonical SMILES for N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide is CCCCCC(=O)NCC(=O)NCC(C)(C)COCC(C)(C)CNC(=O)CCC.
What is the InChIKey of N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide?
The InChIKey is BNXBSIYDMWKXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O4/c1-7-9-10-12-19(27)23-13-20(28)25-15-22(5,6)17-29-16-21(3,4)14-24-18(26)11-8-2/h7-17H2,1-6H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide?
N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide has a molecular weight of 413.60 g/mol, XLogP of 2.78, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[3-(butanoylamino)-2,2-dimethylpropoxy]-2,2-dimethylpropyl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 170966316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).