2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one

C23H24N2O — CID 20679656

IUPAC2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one
SMILESCc1ccccc1-c1ccc(Cn2c(C)nc3c2C(=O)CCCC3)cc1
InChIInChI=1S/C23H24N2O/c1-16-7-3-4-8-20(16)19-13-11-18(12-14-19)15-25-17(2)24-21-9-5-6-10-22(26)23(21)25/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3
InChIKeyUKSFUXDYVAJVHE-UHFFFAOYSA-N
MW344.46 g/mol
LogP5.12
Rot. Bonds3

About 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one

2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one (PubChem CID 20679656) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one.

Molecular Properties

Compound Name2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one
PubChem CID20679656
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one
SMILESCc1ccccc1-c1ccc(Cn2c(C)nc3c2C(=O)CCCC3)cc1
InChIInChI=1S/C23H24N2O/c1-16-7-3-4-8-20(16)19-13-11-18(12-14-19)15-25-17(2)24-21-9-5-6-10-22(26)23(21)25/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3
InChIKeyUKSFUXDYVAJVHE-UHFFFAOYSA-N
XLogP5.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one?
The IUPAC name of 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one (CID 20679656) is 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one.
What is the SMILES notation for 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one?
The canonical SMILES for 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one is Cc1ccccc1-c1ccc(Cn2c(C)nc3c2C(=O)CCCC3)cc1.
What is the InChIKey of 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one?
The InChIKey is UKSFUXDYVAJVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c1-16-7-3-4-8-20(16)19-13-11-18(12-14-19)15-25-17(2)24-21-9-5-6-10-22(26)23(21)25/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3.
What are the key properties of 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one?
2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one has a molecular weight of 344.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(2-methylphenyl)phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one is sourced from PubChem (CID 20679656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).