N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide

C24H27N3O2Se2 — CID 148520814

IUPACN-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide
SMILESCN(C)C=C(C(=O)CN(C)C(=[Se])c1ccccc1)C(=O)CN(C)C(=[Se])c1ccccc1
InChIInChI=1S/C24H27N3O2Se2/c1-25(2)15-20(21(28)16-26(3)23(30)18-11-7-5-8-12-18)22(29)17-27(4)24(31)19-13-9-6-10-14-19/h5-15H,16-17H2,1-4H3
InChIKeyMOJFCOUVNPCFCJ-UHFFFAOYSA-N
MW547.42 g/mol
LogP1.13
Rot. Bonds11

About N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide

N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide (PubChem CID 148520814) has the molecular formula C24H27N3O2Se2 and a molecular weight of 547.42 g/mol. Its IUPAC name is N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide.

Molecular Properties

Compound NameN-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide
PubChem CID148520814
Molecular FormulaC24H27N3O2Se2
Molecular Weight547.42 g/mol
Exact Mass549.04
IUPAC NameN-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide
SMILESCN(C)C=C(C(=O)CN(C)C(=[Se])c1ccccc1)C(=O)CN(C)C(=[Se])c1ccccc1
InChIInChI=1S/C24H27N3O2Se2/c1-25(2)15-20(21(28)16-26(3)23(30)18-11-7-5-8-12-18)22(29)17-27(4)24(31)19-13-9-6-10-14-19/h5-15H,16-17H2,1-4H3
InChIKeyMOJFCOUVNPCFCJ-UHFFFAOYSA-N
XLogP1.13
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-benzoyl-3-(dimethylamino)-N-phenylprop-2-enamide
CID 87529383
1-(dimethylamino)-2-phenylhex-1-en-3-one
CID 67384334
ethyl 3-(dimethylamino)-2-phenylprop-2-enoate
CID 57057517
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
CID 11234686
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
N-methyl-N-phenacylacetamide
CID 15482185
(E)-4-(dimethylamino)-1,1,1-trifluoro-3-phenylbut-3-en-2-one
CID 132542566
(2Z)-2-(dimethylaminomethylidene)-4-fluoro-3-oxobutanoic acid
CID 155193809
(E)-5-(dimethylamino)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 70796761
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798
(Z)-1-benzylsulfanyl-4-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 12931828
2-(dimethylamino)ethenyl benzoate
CID 129240489

Frequently Asked Questions

What is the IUPAC name of N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide?
The IUPAC name of N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide (CID 148520814) is N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide.
What is the SMILES notation for N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide?
The canonical SMILES for N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide is CN(C)C=C(C(=O)CN(C)C(=[Se])c1ccccc1)C(=O)CN(C)C(=[Se])c1ccccc1.
What is the InChIKey of N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide?
The InChIKey is MOJFCOUVNPCFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2Se2/c1-25(2)15-20(21(28)16-26(3)23(30)18-11-7-5-8-12-18)22(29)17-27(4)24(31)19-13-9-6-10-14-19/h5-15H,16-17H2,1-4H3.
What are the key properties of N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide?
N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide has a molecular weight of 547.42 g/mol, XLogP of 1.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[benzenecarbonoselenoyl(methyl)amino]-3-(dimethylaminomethylidene)-2,4-dioxopentyl]-N-methylbenzenecarboselenoamide is sourced from PubChem (CID 148520814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).