2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine

C37H71N3O3S — CID 153333423

IUPAC2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
SMILESCC.CC1=C(C(C)(C)C)C(=O)C1.CCCN(CC)CCC.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C18H32N2O2S.C9H14O.C8H19N.C2H6/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)16(21)17(15)23;1-6-5-7(10)8(6)9(2,3)4;1-4-7-9(6-3)8-5-2;1-2/h7-13H2,1-6H3;5H2,1-4H3;4-8H2,1-3H3;1-2H3
InChIKeyDSHMJMLIFWRNPP-UHFFFAOYSA-N
MW638.06 g/mol
LogP8.61
Rot. Bonds15

About 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine

2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine (PubChem CID 153333423) has the molecular formula C37H71N3O3S and a molecular weight of 638.06 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
PubChem CID153333423
Molecular FormulaC37H71N3O3S
Molecular Weight638.06 g/mol
Exact Mass637.52
IUPAC Name2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine
SMILESCC.CC1=C(C(C)(C)C)C(=O)C1.CCCN(CC)CCC.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C18H32N2O2S.C9H14O.C8H19N.C2H6/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)16(21)17(15)23;1-6-5-7(10)8(6)9(2,3)4;1-4-7-9(6-3)8-5-2;1-2/h7-13H2,1-6H3;5H2,1-4H3;4-8H2,1-3H3;1-2H3
InChIKeyDSHMJMLIFWRNPP-UHFFFAOYSA-N
XLogP8.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.06
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?
The IUPAC name of 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine (CID 153333423) is 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine.
What is the SMILES notation for 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?
The canonical SMILES for 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine is CC.CC1=C(C(C)(C)C)C(=O)C1.CCCN(CC)CCC.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?
The InChIKey is DSHMJMLIFWRNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S.C9H14O.C8H19N.C2H6/c1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)16(21)17(15)23;1-6-5-7(10)8(6)9(2,3)4;1-4-7-9(6-3)8-5-2;1-2/h7-13H2,1-6H3;5H2,1-4H3;4-8H2,1-3H3;1-2H3.
What are the key properties of 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine?
2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine has a molecular weight of 638.06 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-methylcyclobut-2-en-1-one;ethane;N-ethyl-N-propylpropan-1-amine is sourced from PubChem (CID 153333423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).