N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C20H25N7O3 — CID 1417735

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N7O3/c1-5-26(6-2)15-9-7-14(8-10-15)11-22-23-16(28)12-27-13-21-18-17(27)19(29)25(4)20(30)24(18)3/h7-11,13H,5-6,12H2,1-4H3,(H,23,28)
InChIKeyOVZAISZVXFTBQI-UHFFFAOYSA-N
MW411.47 g/mol
LogP0.43
Rot. Bonds7

About N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 1417735) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID1417735
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H25N7O3/c1-5-26(6-2)15-9-7-14(8-10-15)11-22-23-16(28)12-27-13-21-18-17(27)19(29)25(4)20(30)24(18)3/h7-11,13H,5-6,12H2,1-4H3,(H,23,28)
InChIKeyOVZAISZVXFTBQI-UHFFFAOYSA-N
XLogP0.43
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dichlorophenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1415005
N-[[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1414618
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 135752364
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylpiperazin-1-yl)acetamide
CID 170856208
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 135439671
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
1,3-bis[(E)-[4-(diethylamino)phenyl]methylideneamino]urea
CID 5335044
[2-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54599008
N-[[4-(diethylamino)phenyl]methylideneamino]octanamide
CID 3333467
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 1417735) is N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CCN(CC)c1ccc(C=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is OVZAISZVXFTBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-5-26(6-2)15-9-7-14(8-10-15)11-22-23-16(28)12-27-13-21-18-17(27)19(29)25(4)20(30)24(18)3/h7-11,13H,5-6,12H2,1-4H3,(H,23,28).
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 411.47 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 1417735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).