butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate

C22H50N2O4 — CID 159880902

IUPACbutan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
SMILESCCCCC(=O)OCC.CCCCN.CCCCNC(=O)CCCC.CCO
InChIInChI=1S/C9H19NO.C7H14O2.C4H11N.C2H6O/c1-3-5-7-9(11)10-8-6-4-2;1-3-5-6-7(8)9-4-2;1-2-3-4-5;1-2-3/h3-8H2,1-2H3,(H,10,11);3-6H2,1-2H3;2-5H2,1H3;3H,2H2,1H3
InChIKeyNTMXUWLGGIIJEE-UHFFFAOYSA-N
MW406.65 g/mol
LogP4.58
Rot. Bonds12

About butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate

butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate (PubChem CID 159880902) has the molecular formula C22H50N2O4 and a molecular weight of 406.65 g/mol. Its IUPAC name is butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate.

Molecular Properties

Compound Namebutan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
PubChem CID159880902
Molecular FormulaC22H50N2O4
Molecular Weight406.65 g/mol
Exact Mass406.38
IUPAC Namebutan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate
SMILESCCCCC(=O)OCC.CCCCN.CCCCNC(=O)CCCC.CCO
InChIInChI=1S/C9H19NO.C7H14O2.C4H11N.C2H6O/c1-3-5-7-9(11)10-8-6-4-2;1-3-5-6-7(8)9-4-2;1-2-3-4-5;1-2-3/h3-8H2,1-2H3,(H,10,11);3-6H2,1-2H3;2-5H2,1H3;3H,2H2,1H3
InChIKeyNTMXUWLGGIIJEE-UHFFFAOYSA-N
XLogP4.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.65
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 5-(butanoylamino)pentanoate
CID 131842627
6-amino-N-butylhexanamide
CID 14914743
7-amino-N-butylheptanamide
CID 24689519
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 4-[4-(methylamino)butanoylamino]butanoate;hydrochloride
CID 119726258
5-[(4-ethoxy-4-oxobutyl)amino]-5-oxopentanoic acid
CID 64576360
ethyl 2-(pentanoylamino)acetate
CID 4279931
ethyl 6-[6-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91705286
2-methylpropyl 4-(pentanoylamino)butanoate
CID 58096464
N-(9-aminononyl)nonanamide
CID 154091260

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate?
The IUPAC name of butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate (CID 159880902) is butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate.
What is the SMILES notation for butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate?
The canonical SMILES for butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate is CCCCC(=O)OCC.CCCCN.CCCCNC(=O)CCCC.CCO.
What is the InChIKey of butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate?
The InChIKey is NTMXUWLGGIIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C7H14O2.C4H11N.C2H6O/c1-3-5-7-9(11)10-8-6-4-2;1-3-5-6-7(8)9-4-2;1-2-3-4-5;1-2-3/h3-8H2,1-2H3,(H,10,11);3-6H2,1-2H3;2-5H2,1H3;3H,2H2,1H3.
What are the key properties of butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate?
butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate has a molecular weight of 406.65 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;N-butylpentanamide;ethanol;ethyl pentanoate is sourced from PubChem (CID 159880902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).