2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide

C20H22N4O4 — CID 3341969

IUPAC2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
SMILESCN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCC(N)=O)c1
InChIInChI=1S/C20H22N4O4/c1-23(2)14-6-5-13(15(8-14)28-10-16(21)25)9-22-24-19(26)17-11-3-4-12(7-11)18(17)20(24)27/h3-6,8-9,11-12,17-18H,7,10H2,1-2H3,(H2,21,25)
InChIKeyCACLXKNZXKDKKU-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.76
Rot. Bonds6

About 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide

2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide (PubChem CID 3341969) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
PubChem CID3341969
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
SMILESCN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCC(N)=O)c1
InChIInChI=1S/C20H22N4O4/c1-23(2)14-6-5-13(15(8-14)28-10-16(21)25)9-22-24-19(26)17-11-3-4-12(7-11)18(17)20(24)27/h3-6,8-9,11-12,17-18H,7,10H2,1-2H3,(H2,21,25)
InChIKeyCACLXKNZXKDKKU-UHFFFAOYSA-N
XLogP0.76
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R,7R)-4-[[2-[(4-bromophenyl)methoxy]-4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126414037
4-[[4-(dimethylamino)-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886054
2-[4-chloro-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3291483
(1R,2R,6S,7R)-4-[[4-(dimethylamino)-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412812
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetamide
CID 126409948
(1R,2R,6S,7R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536078
2-[2-bromo-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-methoxyphenoxy]acetamide
CID 126406154
methyl 2-[4-bromo-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetate
CID 3917462
(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413787
ethyl 2-[2-chloro-4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]phenoxy]acetate
CID 126405586
2-[2-bromo-6-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide
CID 3283815

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide (CID 3341969) is 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide is CN(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)c(OCC(N)=O)c1.
What is the InChIKey of 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is CACLXKNZXKDKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-23(2)14-6-5-13(15(8-14)28-10-16(21)25)9-22-24-19(26)17-11-3-4-12(7-11)18(17)20(24)27/h3-6,8-9,11-12,17-18H,7,10H2,1-2H3,(H2,21,25).
What are the key properties of 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide?
2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 382.42 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-2-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 3341969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).