2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

C18H21N3O4 — CID 168537499

IUPAC2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCCCn1c(C)nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc21
InChIInChI=1S/C18H21N3O4/c1-5-8-21-11(2)20-14-9-12(6-7-15(14)21)19-10-13-16(22)24-18(3,4)25-17(13)23/h6-7,9-10,19H,5,8H2,1-4H3
InChIKeyLJJJYKKOHAHZQN-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.89
Rot. Bonds4

About 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168537499) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168537499
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
SMILESCCCn1c(C)nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc21
InChIInChI=1S/C18H21N3O4/c1-5-8-21-11(2)20-14-9-12(6-7-15(14)21)19-10-13-16(22)24-18(3,4)25-17(13)23/h6-7,9-10,19H,5,8H2,1-4H3
InChIKeyLJJJYKKOHAHZQN-UHFFFAOYSA-N
XLogP2.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

5-[[[1-(3-hydroxypropyl)benzimidazol-5-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537154
dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168570679
2,2-dimethyl-5-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447
5-chloro-2-methyl-1-propylbenzimidazole
CID 46310722
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-1-propylbenzimidazol-5-yl)acetamide
CID 131951300
N-(2-methyl-1-propylbenzimidazol-5-yl)-3-pyridin-4-ylpropanamide
CID 131927243
5-[[(6-methoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4255799
5-[(4-bromo-3-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541026
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540428
2,5,6-trimethyl-1-propylbenzimidazole
CID 23609987
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538019

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione (CID 168537499) is 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is CCCn1c(C)nc2cc(NC=C3C(=O)OC(C)(C)OC3=O)ccc21.
What is the InChIKey of 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is LJJJYKKOHAHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-5-8-21-11(2)20-14-9-12(6-7-15(14)21)19-10-13-16(22)24-18(3,4)25-17(13)23/h6-7,9-10,19H,5,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 343.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[(2-methyl-1-propylbenzimidazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).