2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one

C22H24Cl2N2O — CID 101103162

IUPAC2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(NCc2ccccc2)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24Cl2N2O/c1-14-15(2)21(27)26(20(14)25-13-16-8-6-5-7-9-16)22(3,4)17-10-18(23)12-19(24)11-17/h5-12,20,25H,13H2,1-4H3
InChIKeyMGBRFTRDARTGKL-UHFFFAOYSA-N
MW403.35 g/mol
LogP5.52
Rot. Bonds5

About 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one

2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 101103162) has the molecular formula C22H24Cl2N2O and a molecular weight of 403.35 g/mol. Its IUPAC name is 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID101103162
Molecular FormulaC22H24Cl2N2O
Molecular Weight403.35 g/mol
Exact Mass402.13
IUPAC Name2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one
SMILESCC1=C(C)C(NCc2ccccc2)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C22H24Cl2N2O/c1-14-15(2)21(27)26(20(14)25-13-16-8-6-5-7-9-16)22(3,4)17-10-18(23)12-19(24)11-17/h5-12,20,25H,13H2,1-4H3
InChIKeyMGBRFTRDARTGKL-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.35
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one (CID 101103162) is 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one is CC1=C(C)C(NCc2ccccc2)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is MGBRFTRDARTGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O/c1-14-15(2)21(27)26(20(14)25-13-16-8-6-5-7-9-16)22(3,4)17-10-18(23)12-19(24)11-17/h5-12,20,25H,13H2,1-4H3.
What are the key properties of 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one?
2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 403.35 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-[2-(3,5-dichlorophenyl)propan-2-yl]-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 101103162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).