acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine

C26H51N5O — CID 178159696

IUPACacetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine
SMILESC#C.CC.CC.CCC(C)CCCC(N)c1cnc(C)[nH]1.[H]/N=C(\C)CC1CCCNC1=O
InChIInChI=1S/C12H23N3.C8H14N2O.2C2H6.C2H2/c1-4-9(2)6-5-7-11(13)12-8-14-10(3)15-12;1-6(9)5-7-3-2-4-10-8(7)11;3*1-2/h8-9,11H,4-7,13H2,1-3H3,(H,14,15);7,9H,2-5H2,1H3,(H,10,11);2*1-2H3;1-2H/b;9-6+;;;
InChIKeyPQKNOXSWMCKYIS-MSTDJSNPSA-N
MW449.73 g/mol
LogP6.18
Rot. Bonds8

About acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine

acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine (PubChem CID 178159696) has the molecular formula C26H51N5O and a molecular weight of 449.73 g/mol. Its IUPAC name is acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine.

Molecular Properties

Compound Nameacetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine
PubChem CID178159696
Molecular FormulaC26H51N5O
Molecular Weight449.73 g/mol
Exact Mass449.41
IUPAC Nameacetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine
SMILESC#C.CC.CC.CCC(C)CCCC(N)c1cnc(C)[nH]1.[H]/N=C(\C)CC1CCCNC1=O
InChIInChI=1S/C12H23N3.C8H14N2O.2C2H6.C2H2/c1-4-9(2)6-5-7-11(13)12-8-14-10(3)15-12;1-6(9)5-7-3-2-4-10-8(7)11;3*1-2/h8-9,11H,4-7,13H2,1-3H3,(H,14,15);7,9H,2-5H2,1H3,(H,10,11);2*1-2H3;1-2H/b;9-6+;;;
InChIKeyPQKNOXSWMCKYIS-MSTDJSNPSA-N
XLogP6.18
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine?
The IUPAC name of acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine (CID 178159696) is acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine.
What is the SMILES notation for acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine?
The canonical SMILES for acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine is C#C.CC.CC.CCC(C)CCCC(N)c1cnc(C)[nH]1.[H]/N=C(\C)CC1CCCNC1=O.
What is the InChIKey of acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine?
The InChIKey is PQKNOXSWMCKYIS-MSTDJSNPSA-N. The full InChI is InChI=1S/C12H23N3.C8H14N2O.2C2H6.C2H2/c1-4-9(2)6-5-7-11(13)12-8-14-10(3)15-12;1-6(9)5-7-3-2-4-10-8(7)11;3*1-2/h8-9,11H,4-7,13H2,1-3H3,(H,14,15);7,9H,2-5H2,1H3,(H,10,11);2*1-2H3;1-2H/b;9-6+;;;.
What are the key properties of acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine?
acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine has a molecular weight of 449.73 g/mol, XLogP of 6.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;3-(2-iminopropyl)piperidin-2-one;5-methyl-1-(2-methyl-1H-imidazol-5-yl)heptan-1-amine is sourced from PubChem (CID 178159696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).