1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one

C17H26N2O3 — CID 119693379

IUPAC1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCC1c1ccc(OC)cc1OC
InChIInChI=1S/C17H26N2O3/c1-18-10-4-7-17(20)19-11-5-6-15(19)14-9-8-13(21-2)12-16(14)22-3/h8-9,12,15,18H,4-7,10-11H2,1-3H3
InChIKeyKYQTVMVCPVQXIM-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 119693379) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID119693379
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)N1CCCC1c1ccc(OC)cc1OC
InChIInChI=1S/C17H26N2O3/c1-18-10-4-7-17(20)19-11-5-6-15(19)14-9-8-13(21-2)12-16(14)22-3/h8-9,12,15,18H,4-7,10-11H2,1-3H3
InChIKeyKYQTVMVCPVQXIM-UHFFFAOYSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(tetrazol-1-yl)butan-1-one
CID 125434345
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one (CID 119693379) is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one is CNCCCC(=O)N1CCCC1c1ccc(OC)cc1OC.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is KYQTVMVCPVQXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-18-10-4-7-17(20)19-11-5-6-15(19)14-9-8-13(21-2)12-16(14)22-3/h8-9,12,15,18H,4-7,10-11H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one?
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 119693379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).