but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid

C21H36N2O4 — CID 177012739

IUPACbut-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid
SMILESC#CCCCCN(CCCN(CC)CC)CCC(=O)OCCC#C.O=CO
InChIInChI=1S/C20H34N2O2.CH2O2/c1-5-9-11-12-15-22(17-13-16-21(7-3)8-4)18-14-20(23)24-19-10-6-2;2-1-3/h1-2H,7-19H2,3-4H3;1H,(H,2,3)
InChIKeyWPQDIXLFEFIQJX-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.48
Rot. Bonds15

About but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid

but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid (PubChem CID 177012739) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid.

Molecular Properties

Compound Namebut-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid
PubChem CID177012739
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Namebut-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid
SMILESC#CCCCCN(CCCN(CC)CC)CCC(=O)OCCC#C.O=CO
InChIInChI=1S/C20H34N2O2.CH2O2/c1-5-9-11-12-15-22(17-13-16-21(7-3)8-4)18-14-20(23)24-19-10-6-2;2-1-3/h1-2H,7-19H2,3-4H3;1H,(H,2,3)
InChIKeyWPQDIXLFEFIQJX-UHFFFAOYSA-N
XLogP2.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-methoxyethyl(pent-4-ynyl)amino]propanoate
CID 112548452
propyl undec-10-ynoate
CID 91697638
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
ethyl 3-[methyl(pent-4-ynyl)amino]propanoate
CID 115872974
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
but-3-ynyl 3-[3-(dimethylamino)propylamino]propanoate
CID 177012747
4-O-but-3-ynyl 1-O-methyl butanedioate
CID 102416271
bis[4-(diethylamino)butyl] propanedioate
CID 156562858
2-propoxyethyl 3-(diethylamino)propanoate
CID 58184879
3-[bis[3-(diethylamino)propyl]amino]propanamide
CID 87989478

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid?
The IUPAC name of but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid (CID 177012739) is but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid.
What is the SMILES notation for but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid?
The canonical SMILES for but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid is C#CCCCCN(CCCN(CC)CC)CCC(=O)OCCC#C.O=CO.
What is the InChIKey of but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid?
The InChIKey is WPQDIXLFEFIQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2.CH2O2/c1-5-9-11-12-15-22(17-13-16-21(7-3)8-4)18-14-20(23)24-19-10-6-2;2-1-3/h1-2H,7-19H2,3-4H3;1H,(H,2,3).
What are the key properties of but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid?
but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid has a molecular weight of 380.53 g/mol, XLogP of 2.48, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-[3-(diethylamino)propyl-hex-5-ynylamino]propanoate;formic acid is sourced from PubChem (CID 177012739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).