butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen

C18H36N2O — CID 171540494

IUPACbutane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen
SMILESCCC(C)NCCC#CC#CCCNC(C)=O.CCCC.[H][H].[H][H]
InChIInChI=1S/C14H22N2O.C4H10.2H2/c1-4-13(2)15-11-9-7-5-6-8-10-12-16-14(3)17;1-3-4-2;;/h13,15H,4,9-12H2,1-3H3,(H,16,17);3-4H2,1-2H3;2*1H
InChIKeyMFGXYDLBHFKMSD-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.60
Rot. Bonds7

About butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen

butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen (PubChem CID 171540494) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Namebutane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen
PubChem CID171540494
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Namebutane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen
SMILESCCC(C)NCCC#CC#CCCNC(C)=O.CCCC.[H][H].[H][H]
InChIInChI=1S/C14H22N2O.C4H10.2H2/c1-4-13(2)15-11-9-7-5-6-8-10-12-16-14(3)17;1-3-4-2;;/h13,15H,4,9-12H2,1-3H3,(H,16,17);3-4H2,1-2H3;2*1H
InChIKeyMFGXYDLBHFKMSD-UHFFFAOYSA-N
XLogP3.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen?
The IUPAC name of butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen (CID 171540494) is butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen.
What is the SMILES notation for butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen?
The canonical SMILES for butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen is CCC(C)NCCC#CC#CCCNC(C)=O.CCCC.[H][H].[H][H].
What is the InChIKey of butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen?
The InChIKey is MFGXYDLBHFKMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O.C4H10.2H2/c1-4-13(2)15-11-9-7-5-6-8-10-12-16-14(3)17;1-3-4-2;;/h13,15H,4,9-12H2,1-3H3,(H,16,17);3-4H2,1-2H3;2*1H.
What are the key properties of butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen?
butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen has a molecular weight of 296.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[8-(butan-2-ylamino)octa-3,5-diynyl]acetamide;molecular hydrogen is sourced from PubChem (CID 171540494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).