2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

C32H32N6O — CID 89247725

IUPAC2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(NCCCn2ccnc2)=C2CC2)c1
InChIInChI=1S/C32H32N6O/c33-31-36-32(27-11-3-1-4-12-27,28-13-5-2-6-14-28)30(39)38(31)22-24-9-7-10-26(21-24)29(25-15-16-25)35-17-8-19-37-20-18-34-23-37/h1-7,9-14,18,20-21,23,35H,8,15-17,19,22H2,(H2,33,36)
InChIKeyIRIJSOVNULCXSY-UHFFFAOYSA-N
MW516.65 g/mol
LogP4.67
Rot. Bonds10

About 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 89247725) has the molecular formula C32H32N6O and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID89247725
Molecular FormulaC32H32N6O
Molecular Weight516.65 g/mol
Exact Mass516.26
IUPAC Name2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(NCCCn2ccnc2)=C2CC2)c1
InChIInChI=1S/C32H32N6O/c33-31-36-32(27-11-3-1-4-12-27,28-13-5-2-6-14-28)30(39)38(31)22-24-9-7-10-26(21-24)29(25-15-16-25)35-17-8-19-37-20-18-34-23-37/h1-7,9-14,18,20-21,23,35H,8,15-17,19,22H2,(H2,33,36)
InChIKeyIRIJSOVNULCXSY-UHFFFAOYSA-N
XLogP4.67
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 89247725) is 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(NCCCn2ccnc2)=C2CC2)c1.
What is the InChIKey of 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is IRIJSOVNULCXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O/c33-31-36-32(27-11-3-1-4-12-27,28-13-5-2-6-14-28)30(39)38(31)22-24-9-7-10-26(21-24)29(25-15-16-25)35-17-8-19-37-20-18-34-23-37/h1-7,9-14,18,20-21,23,35H,8,15-17,19,22H2,(H2,33,36).
What are the key properties of 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 516.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-[cyclopropylidene-(3-imidazol-1-ylpropylamino)methyl]phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 89247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).