2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H22N2O2 — CID 144710548

IUPAC2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCn2cnc3c2C=CCC3)=C(C)C1=O
InChIInChI=1S/C19H22N2O2/c1-12-13(2)19(23)15(14(3)18(12)22)7-6-10-21-11-20-16-8-4-5-9-17(16)21/h5,9,11H,4,6-8,10H2,1-3H3
InChIKeyACFJEGRCKJNXQH-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.43
Rot. Bonds4

About 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 144710548) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID144710548
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCn2cnc3c2C=CCC3)=C(C)C1=O
InChIInChI=1S/C19H22N2O2/c1-12-13(2)19(23)15(14(3)18(12)22)7-6-10-21-11-20-16-8-4-5-9-17(16)21/h5,9,11H,4,6-8,10H2,1-3H3
InChIKeyACFJEGRCKJNXQH-UHFFFAOYSA-N
XLogP3.43
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-phenylimidazole;(Z)-4-hydroxy-3-methylpent-3-en-2-one;platinum
CID 58401346
tert-butyl (3E)-2-oxo-3-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-ylmethylidene)piperidine-1-carboxylate
CID 58419282
4,6,13-Triazapentacyclo[11.6.1.02,6.07,12.016,20]icosa-1(20),2,4,7(12),8,14,16-heptaen-10-one
CID 67923144
N,N,2,3-tetramethyl-6,7-dihydrobenzimidazole-5-carboxamide
CID 69135056
1-propan-2-yl-5H-benzimidazol-4-one
CID 126584682
3-(1-Methylimidazol-4-yl)cyclopent-2-en-1-one
CID 130509387
3-[(3-Oxocyclohexyl)methyl]-4,5-dihydrobenzimidazole-5-carbonitrile
CID 135266710
2-[3-[5-[(Z)-but-1-en-3-ynyl]-4-methylimidazol-1-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137445089
1-(6,7-Dihydrobenzimidazol-1-yl)propan-2-one
CID 143143975
6-methyl-1-propan-2-yl-5H-benzimidazol-4-one
CID 169995631
5-Sulfanylidene-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,8,10,14(17),15-hexaen-12-one
CID 125477911
3-(2,3-Dimethylimidazol-4-yl)cyclohex-2-en-1-one
CID 130519079

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 144710548) is 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCn2cnc3c2C=CCC3)=C(C)C1=O.
What is the InChIKey of 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ACFJEGRCKJNXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-12-13(2)19(23)15(14(3)18(12)22)7-6-10-21-11-20-16-8-4-5-9-17(16)21/h5,9,11H,4,6-8,10H2,1-3H3.
What are the key properties of 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 310.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydrobenzimidazol-1-yl)propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144710548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).