4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one

C18H28N2O2 — CID 120590724

IUPAC4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(c1ccccc1)C1CCCN1C(=O)CC(CN)OC
InChIInChI=1S/C18H28N2O2/c1-3-16(14-8-5-4-6-9-14)17-10-7-11-20(17)18(21)12-15(13-19)22-2/h4-6,8-9,15-17H,3,7,10-13,19H2,1-2H3
InChIKeyXIGLVSHVUJLWCO-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.54
Rot. Bonds7

About 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one

4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 120590724) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
PubChem CID120590724
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one
SMILESCCC(c1ccccc1)C1CCCN1C(=O)CC(CN)OC
InChIInChI=1S/C18H28N2O2/c1-3-16(14-8-5-4-6-9-14)17-10-7-11-20(17)18(21)12-15(13-19)22-2/h4-6,8-9,15-17H,3,7,10-13,19H2,1-2H3
InChIKeyXIGLVSHVUJLWCO-UHFFFAOYSA-N
XLogP2.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxyethoxy)-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95300829
N-[3-oxo-3-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propyl]acetamide
CID 95592185
1-[2-(1-phenylpropyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119757653
N-[4-oxo-4-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]butyl]benzamide
CID 95592208
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
(3-methoxyphenyl)-[(2S)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]methanone
CID 95592187
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 94838289
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
2-methoxy-N-[3-oxo-3-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]propyl]benzamide
CID 95592178
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2S)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832356
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[(2R)-2-[(1R)-1-phenylpropyl]pyrrolidin-1-yl]ethanone
CID 124832355

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one (CID 120590724) is 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one is CCC(c1ccccc1)C1CCCN1C(=O)CC(CN)OC.
What is the InChIKey of 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XIGLVSHVUJLWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-3-16(14-8-5-4-6-9-14)17-10-7-11-20(17)18(21)12-15(13-19)22-2/h4-6,8-9,15-17H,3,7,10-13,19H2,1-2H3.
What are the key properties of 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one?
4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 120590724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).