(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide

C29H45N3O9 — CID 176700029

IUPAC(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide
SMILESC/C=C\C.CNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCOCCOCCOCCOCC=O
InChIInChI=1S/C25H37N3O9.C4H8/c1-20-5-3-6-21(23(20)25(33)28(19-31)22(7-4-9-29)24(32)26-2)27-8-11-34-13-15-36-17-18-37-16-14-35-12-10-30;1-3-4-2/h3,5-6,9-10,19,22,27H,4,7-8,11-18H2,1-2H3,(H,26,32);3-4H,1-2H3/b;4-3-
InChIKeyVGJJBBLPOSHRNJ-QGAMPUOQSA-N
MW579.69 g/mol
LogP1.95
Rot. Bonds22

About (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide

(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide (PubChem CID 176700029) has the molecular formula C29H45N3O9 and a molecular weight of 579.69 g/mol. Its IUPAC name is (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide.

Molecular Properties

Compound Name(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide
PubChem CID176700029
Molecular FormulaC29H45N3O9
Molecular Weight579.69 g/mol
Exact Mass579.32
IUPAC Name(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide
SMILESC/C=C\C.CNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCOCCOCCOCCOCC=O
InChIInChI=1S/C25H37N3O9.C4H8/c1-20-5-3-6-21(23(20)25(33)28(19-31)22(7-4-9-29)24(32)26-2)27-8-11-34-13-15-36-17-18-37-16-14-35-12-10-30;1-3-4-2/h3,5-6,9-10,19,22,27H,4,7-8,11-18H2,1-2H3,(H,26,32);3-4H,1-2H3/b;4-3-
InChIKeyVGJJBBLPOSHRNJ-QGAMPUOQSA-N
XLogP1.95
TPSA149.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide?
The IUPAC name of (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide (CID 176700029) is (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide.
What is the SMILES notation for (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide?
The canonical SMILES for (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide is C/C=C\C.CNC(=O)C(CCC=O)N(C=O)C(=O)c1c(C)cccc1NCCOCCOCCOCCOCC=O.
What is the InChIKey of (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide?
The InChIKey is VGJJBBLPOSHRNJ-QGAMPUOQSA-N. The full InChI is InChI=1S/C25H37N3O9.C4H8/c1-20-5-3-6-21(23(20)25(33)28(19-31)22(7-4-9-29)24(32)26-2)27-8-11-34-13-15-36-17-18-37-16-14-35-12-10-30;1-3-4-2/h3,5-6,9-10,19,22,27H,4,7-8,11-18H2,1-2H3,(H,26,32);3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide?
(Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide has a molecular weight of 579.69 g/mol, XLogP of 1.95, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-formyl-2-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-6-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzamide is sourced from PubChem (CID 176700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).