4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane

C24H46N2O — CID 142017620

IUPAC4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane
SMILESC=CC(=C)N(CCC)CCC(CCNCC)C(=O)C=C.C=CCC.CCC
InChIInChI=1S/C17H30N2O.C4H8.C3H8/c1-6-13-19(15(5)7-2)14-11-16(17(20)8-3)10-12-18-9-4;1-3-4-2;1-3-2/h7-8,16,18H,2-3,5-6,9-14H2,1,4H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyCQBLSLIUCXPRAE-UHFFFAOYSA-N
MW378.65 g/mol
LogP6.16
Rot. Bonds14

About 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane

4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane (PubChem CID 142017620) has the molecular formula C24H46N2O and a molecular weight of 378.65 g/mol. Its IUPAC name is 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane.

Molecular Properties

Compound Name4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane
PubChem CID142017620
Molecular FormulaC24H46N2O
Molecular Weight378.65 g/mol
Exact Mass378.36
IUPAC Name4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane
SMILESC=CC(=C)N(CCC)CCC(CCNCC)C(=O)C=C.C=CCC.CCC
InChIInChI=1S/C17H30N2O.C4H8.C3H8/c1-6-13-19(15(5)7-2)14-11-16(17(20)8-3)10-12-18-9-4;1-3-4-2;1-3-2/h7-8,16,18H,2-3,5-6,9-14H2,1,4H3;3H,1,4H2,2H3;3H2,1-2H3
InChIKeyCQBLSLIUCXPRAE-UHFFFAOYSA-N
XLogP6.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.65
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane?
The IUPAC name of 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane (CID 142017620) is 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane.
What is the SMILES notation for 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane?
The canonical SMILES for 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane is C=CC(=C)N(CCC)CCC(CCNCC)C(=O)C=C.C=CCC.CCC.
What is the InChIKey of 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane?
The InChIKey is CQBLSLIUCXPRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O.C4H8.C3H8/c1-6-13-19(15(5)7-2)14-11-16(17(20)8-3)10-12-18-9-4;1-3-4-2;1-3-2/h7-8,16,18H,2-3,5-6,9-14H2,1,4H3;3H,1,4H2,2H3;3H2,1-2H3.
What are the key properties of 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane?
4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane has a molecular weight of 378.65 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[buta-1,3-dien-2-yl(propyl)amino]ethyl]-6-(ethylamino)hex-1-en-3-one;but-1-ene;propane is sourced from PubChem (CID 142017620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).