4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one

C28H31N3O — CID 46339013

IUPAC4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(Cc3ccccc3)N=C2N(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C28H31N3O/c1-20(2)30(19-24-13-9-6-10-14-24)28-29-26(18-23-11-7-5-8-12-23)27(32)31(28)25-16-21(3)15-22(4)17-25/h5-17,20,26H,18-19H2,1-4H3
InChIKeyMJISUDOETVMEEK-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.53
Rot. Bonds6

About 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one

4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one (PubChem CID 46339013) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one.

Molecular Properties

Compound Name4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one
PubChem CID46339013
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(Cc3ccccc3)N=C2N(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C28H31N3O/c1-20(2)30(19-24-13-9-6-10-14-24)28-29-26(18-23-11-7-5-8-12-23)27(32)31(28)25-16-21(3)15-22(4)17-25/h5-17,20,26H,18-19H2,1-4H3
InChIKeyMJISUDOETVMEEK-UHFFFAOYSA-N
XLogP5.53
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one?
The IUPAC name of 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one (CID 46339013) is 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one.
What is the SMILES notation for 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one?
The canonical SMILES for 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one is Cc1cc(C)cc(N2C(=O)C(Cc3ccccc3)N=C2N(Cc2ccccc2)C(C)C)c1.
What is the InChIKey of 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one?
The InChIKey is MJISUDOETVMEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-20(2)30(19-24-13-9-6-10-14-24)28-29-26(18-23-11-7-5-8-12-23)27(32)31(28)25-16-21(3)15-22(4)17-25/h5-17,20,26H,18-19H2,1-4H3.
What are the key properties of 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one?
4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one has a molecular weight of 425.58 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[benzyl(propan-2-yl)amino]-1-(3,5-dimethylphenyl)-4H-imidazol-5-one is sourced from PubChem (CID 46339013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).