methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate

C19H27N3O3 — CID 131974930

IUPACmethyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate
SMILESC=C(CCc1ccc2c(c1)CN(CC)C(=O)CCN2)NCC(=O)OC
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16-11-15(6-5-14(2)21-12-19(24)25-3)7-8-17(16)20-10-9-18(22)23/h7-8,11,20-21H,2,4-6,9-10,12-13H2,1,3H3
InChIKeyBSBKUQHBZKDLIH-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.06
Rot. Bonds7

About methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate

methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate (PubChem CID 131974930) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate
PubChem CID131974930
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate
SMILESC=C(CCc1ccc2c(c1)CN(CC)C(=O)CCN2)NCC(=O)OC
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16-11-15(6-5-14(2)21-12-19(24)25-3)7-8-17(16)20-10-9-18(22)23/h7-8,11,20-21H,2,4-6,9-10,12-13H2,1,3H3
InChIKeyBSBKUQHBZKDLIH-UHFFFAOYSA-N
XLogP2.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate?
The IUPAC name of methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate (CID 131974930) is methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate?
The canonical SMILES for methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate is C=C(CCc1ccc2c(c1)CN(CC)C(=O)CCN2)NCC(=O)OC.
What is the InChIKey of methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate?
The InChIKey is BSBKUQHBZKDLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-22-13-16-11-15(6-5-14(2)21-12-19(24)25-3)7-8-17(16)20-10-9-18(22)23/h7-8,11,20-21H,2,4-6,9-10,12-13H2,1,3H3.
What are the key properties of methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate?
methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate has a molecular weight of 345.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-ethyl-4-oxo-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)but-1-en-2-ylamino]acetate is sourced from PubChem (CID 131974930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).