N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C19H22N6O5 — CID 1387162

IUPACN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H22N6O5/c1-11(12-6-7-13(29-4)14(8-12)30-5)21-22-15(26)9-25-10-20-17-16(25)18(27)24(3)19(28)23(17)2/h6-8,10H,9H2,1-5H3,(H,22,26)
InChIKeyWONPOPMFJKATOH-UHFFFAOYSA-N
MW414.42 g/mol
LogP-0.01
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1387162) has the molecular formula C19H22N6O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1387162
Molecular FormulaC19H22N6O5
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCOc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC
InChIInChI=1S/C19H22N6O5/c1-11(12-6-7-13(29-4)14(8-12)30-5)21-22-15(26)9-25-10-20-17-16(25)18(27)24(3)19(28)23(17)2/h6-8,10H,9H2,1-5H3,(H,22,26)
InChIKeyWONPOPMFJKATOH-UHFFFAOYSA-N
XLogP-0.01
TPSA121.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 1391141
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
CID 4010068
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
[1-amino-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylidene]-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 6342638
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1387162) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is COc1ccc(C(C)=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is WONPOPMFJKATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O5/c1-11(12-6-7-13(29-4)14(8-12)30-5)21-22-15(26)9-25-10-20-17-16(25)18(27)24(3)19(28)23(17)2/h6-8,10H,9H2,1-5H3,(H,22,26).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 414.42 g/mol, XLogP of -0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1387162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).