3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one

C28H36N4O — CID 91019761

IUPAC3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(CN2CCC(NCc3cncn3Cc3ccc(CC(C)(C)C)cc3)C2=O)c1
InChIInChI=1S/C28H36N4O/c1-21-6-5-7-24(14-21)19-31-13-12-26(27(31)33)30-17-25-16-29-20-32(25)18-23-10-8-22(9-11-23)15-28(2,3)4/h5-11,14,16,20,26,30H,12-13,15,17-19H2,1-4H3
InChIKeyDJAQCCUGXSERMQ-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.72
Rot. Bonds8

About 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one

3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 91019761) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID91019761
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1cccc(CN2CCC(NCc3cncn3Cc3ccc(CC(C)(C)C)cc3)C2=O)c1
InChIInChI=1S/C28H36N4O/c1-21-6-5-7-24(14-21)19-31-13-12-26(27(31)33)30-17-25-16-29-20-32(25)18-23-10-8-22(9-11-23)15-28(2,3)4/h5-11,14,16,20,26,30H,12-13,15,17-19H2,1-4H3
InChIKeyDJAQCCUGXSERMQ-UHFFFAOYSA-N
XLogP4.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953
(3S)-3-[2-(3-benzylimidazol-4-yl)ethyl]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
CID 58120227
(3R)-3-[[3-[(3-fluoro-4-isocyanophenyl)methyl]imidazol-4-yl]methylamino]-1-[(3-hydroxyphenyl)methyl]pyrrolidin-2-one
CID 59905985
1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
CID 122145629
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
CID 70232622
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
N-[[3-[(3-methylphenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 66145704
N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66151383
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 70088268

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one (CID 91019761) is 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one is Cc1cccc(CN2CCC(NCc3cncn3Cc3ccc(CC(C)(C)C)cc3)C2=O)c1.
What is the InChIKey of 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is DJAQCCUGXSERMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-21-6-5-7-24(14-21)19-31-13-12-26(27(31)33)30-17-25-16-29-20-32(25)18-23-10-8-22(9-11-23)15-28(2,3)4/h5-11,14,16,20,26,30H,12-13,15,17-19H2,1-4H3.
What are the key properties of 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one?
3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 444.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 91019761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).