(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

C16H24N2O3 — CID 30377089

IUPAC(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(C)c(N[C@@H](C)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11-9-14(20-3)15(21-4)10-13(11)17-12(2)16(19)18-7-5-6-8-18/h9-10,12,17H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyCCBFLDSUAMGOOL-LBPRGKRZSA-N
MW292.38 g/mol
LogP2.44
Rot. Bonds5

About (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 30377089) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID30377089
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCOc1cc(C)c(N[C@@H](C)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C16H24N2O3/c1-11-9-14(20-3)15(21-4)10-13(11)17-12(2)16(19)18-7-5-6-8-18/h9-10,12,17H,5-8H2,1-4H3/t12-/m0/s1
InChIKeyCCBFLDSUAMGOOL-LBPRGKRZSA-N
XLogP2.44
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
CID 60666932
2-(2,4-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083827
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
3-methoxy-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 104848648
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-ethylpropanamide
CID 9044402
2-(2,3-dimethylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 42912733
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11924075
1-pyrrolidin-1-yl-2-(2,4,5-trifluoroanilino)propan-1-one
CID 62815898
(2S)-2-[4-methoxy-3-(4-methoxyphenoxy)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 25329944
2-(4,5-dimethoxy-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 51168758
2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 104723342

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 30377089) is (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is COc1cc(C)c(N[C@@H](C)C(=O)N2CCCC2)cc1OC.
What is the InChIKey of (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CCBFLDSUAMGOOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-9-14(20-3)15(21-4)10-13(11)17-12(2)16(19)18-7-5-6-8-18/h9-10,12,17H,5-8H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 292.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 30377089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).