(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one

C25H26N4O2 — CID 89146173

IUPAC(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one
SMILESC=C(N)c1cccc(N2C[C@@H](c3ccc(N)c(Oc4c(C)cccc4N)c3)CC2=O)c1
InChIInChI=1S/C25H26N4O2/c1-15-5-3-8-22(28)25(15)31-23-12-18(9-10-21(23)27)19-13-24(30)29(14-19)20-7-4-6-17(11-20)16(2)26/h3-12,19H,2,13-14,26-28H2,1H3/t19-/m0/s1
InChIKeyQOLBZNFEVMVWHP-IBGZPJMESA-N
MW414.51 g/mol
LogP4.40
Rot. Bonds5

About (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one

(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one (PubChem CID 89146173) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one
PubChem CID89146173
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one
SMILESC=C(N)c1cccc(N2C[C@@H](c3ccc(N)c(Oc4c(C)cccc4N)c3)CC2=O)c1
InChIInChI=1S/C25H26N4O2/c1-15-5-3-8-22(28)25(15)31-23-12-18(9-10-21(23)27)19-13-24(30)29(14-19)20-7-4-6-17(11-20)16(2)26/h3-12,19H,2,13-14,26-28H2,1H3/t19-/m0/s1
InChIKeyQOLBZNFEVMVWHP-IBGZPJMESA-N
XLogP4.40
TPSA107.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-[3-(1-aminoethenyl)phenyl]-4-[4-chloro-3-(2-chlorophenoxy)phenyl]pyrrolidin-2-one
CID 89146166
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one
CID 89146208
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3-cyclopentyloxy-4-phenoxyphenyl)pyrrolidin-2-one
CID 89203877
3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
CID 68831352
1-(3-aminophenyl)-4-[3-(2-ethoxyethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 10248588
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 10021760
1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 11742216
3-[(4R)-4-[4-chloro-3-(3-chloro-2-cyano-6-methylphenoxy)phenyl]-2-oxopyrrolidin-1-yl]benzamide;4-[(4R)-4-[3-(2-chloro-6-methylphenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(2-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide;4-[(4R)-4-[3-(3-chlorophenoxy)-4-cyanophenyl]-2-oxopyrrolidin-1-yl]benzenesulfonamide
CID 158835860
4-[(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzamide
CID 10046158
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylsulfinylphenyl)pyrrolidin-2-one
CID 15958398
1-benzoyl-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 14537163
2-(2-methoxyphenoxy)-3-methylaniline
CID 115550846

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one (CID 89146173) is (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one is C=C(N)c1cccc(N2C[C@@H](c3ccc(N)c(Oc4c(C)cccc4N)c3)CC2=O)c1.
What is the InChIKey of (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one?
The InChIKey is QOLBZNFEVMVWHP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O2/c1-15-5-3-8-22(28)25(15)31-23-12-18(9-10-21(23)27)19-13-24(30)29(14-19)20-7-4-6-17(11-20)16(2)26/h3-12,19H,2,13-14,26-28H2,1H3/t19-/m0/s1.
What are the key properties of (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one?
(4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one has a molecular weight of 414.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-amino-3-(2-amino-6-methylphenoxy)phenyl]-1-[3-(1-aminoethenyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 89146173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).