3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one

C20H25N3O3 — CID 167770913

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(OCc3cccc(OC)c3)C2)N=N1
InChIInChI=1S/C20H25N3O3/c1-3-4-10-20(21-22-20)11-8-19(24)23-12-9-18(14-23)26-15-16-6-5-7-17(13-16)25-2/h1,5-7,13,18H,4,8-12,14-15H2,2H3
InChIKeyWAFYRYKMHTUQRW-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.17
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 167770913) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
PubChem CID167770913
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCC(OCc3cccc(OC)c3)C2)N=N1
InChIInChI=1S/C20H25N3O3/c1-3-4-10-20(21-22-20)11-8-19(24)23-12-9-18(14-23)26-15-16-6-5-7-17(13-16)25-2/h1,5-7,13,18H,4,8-12,14-15H2,2H3
InChIKeyWAFYRYKMHTUQRW-UHFFFAOYSA-N
XLogP3.17
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
1-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 42844172
cyclopentyl-[3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 46028918
2-(4-chlorophenoxy)-1-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]ethanone
CID 93223599
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
(2-fluorophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223601
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
4-[1-[3-(3-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921363
(3-bromophenyl)-[(3S)-3-[(3-methoxyphenyl)methoxy]piperidin-1-yl]methanone
CID 93223609
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-(3-fluoro-4-pyridinyl)-3-methylpiperazin-1-yl]propan-1-one
CID 167955096
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one (CID 167770913) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCC(OCc3cccc(OC)c3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WAFYRYKMHTUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-4-10-20(21-22-20)11-8-19(24)23-12-9-18(14-23)26-15-16-6-5-7-17(13-16)25-2/h1,5-7,13,18H,4,8-12,14-15H2,2H3.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 355.44 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[3-[(3-methoxyphenyl)methoxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 167770913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).