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

C20H27N3O — CID 146434846

IUPAC1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)NN1
InChIInChI=1S/C20H27N3O/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/h1,4-6,9-10,18,21-22H,3,7-8,11-16H2
InChIKeyDIGMNHQIEVJZQP-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.61
Rot. Bonds7

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

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one (PubChem CID 146434846) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
PubChem CID146434846
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)NN1
InChIInChI=1S/C20H27N3O/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/h1,4-6,9-10,18,21-22H,3,7-8,11-16H2
InChIKeyDIGMNHQIEVJZQP-UHFFFAOYSA-N
XLogP2.61
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiazirin-3-yl)propan-1-one
CID 135258387
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
1-[2-[(2S)-2-benzylpiperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 95298452
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
2-(1-aminocyclobutyl)-1-(2-benzylpyrrolidin-1-yl)ethanone
CID 79854779
7-amino-1-(2-benzylpyrrolidin-1-yl)heptan-1-one
CID 60940295
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one?
The IUPAC name of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one (CID 146434846) is 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one?
The canonical SMILES for 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one is C#CCCC1(CCC(=O)N2CCCCC2Cc2ccccc2)NN1.
What is the InChIKey of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one?
The InChIKey is DIGMNHQIEVJZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/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/h1,4-6,9-10,18,21-22H,3,7-8,11-16H2.
What are the key properties of 1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one?
1-(2-benzylpiperidin-1-yl)-3-(3-but-3-ynyldiaziridin-3-yl)propan-1-one has a molecular weight of 325.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 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-ynyldiaziridin-3-yl)propan-1-one is sourced from PubChem (CID 146434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).