1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

C20H25N3O — CID 135258387

IUPAC1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)N=N1
InChIInChI=1S/C20H25N3O/c1-2-3-13-20(21-22-20)14-12-19(24)23-15-8-7-11-18(23)16-17-9-5-4-6-10-17/h1,4-6,9-10,18H,3,7-8,11-16H2
InChIKeyWPMBACPNZNOXGJ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.97
Rot. Bonds7

About 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (PubChem CID 135258387) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
PubChem CID135258387
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)N=N1
InChIInChI=1S/C20H25N3O/c1-2-3-13-20(21-22-20)14-12-19(24)23-15-8-7-11-18(23)16-17-9-5-4-6-10-17/h1,4-6,9-10,18H,3,7-8,11-16H2
InChIKeyWPMBACPNZNOXGJ-UHFFFAOYSA-N
XLogP3.97
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
CID 146434846
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-3-hydroxypiperidine-2-carboxylic acid
CID 167773394
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]propan-1-one
CID 166417823
1-[(2R)-2-benzylpiperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 97015300
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
1-[(2S)-2-benzylpiperidin-1-yl]-4-(2-methoxyethoxy)butan-1-one
CID 95295343
methyl 2-benzylazepane-1-carboxylate
CID 102314657
N-[(2R,3R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-(2-methoxyphenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 154773469

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The IUPAC name of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one (CID 135258387) is 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The canonical SMILES for 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)N=N1.
What is the InChIKey of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
The InChIKey is WPMBACPNZNOXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-3-13-20(21-22-20)14-12-19(24)23-15-8-7-11-18(23)16-17-9-5-4-6-10-17/h1,4-6,9-10,18H,3,7-8,11-16H2.
What are the key properties of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one?
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one has a molecular weight of 323.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one is sourced from PubChem (CID 135258387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).