3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide

C20H26N4O — CID 166429773

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(C)C2c2ccccc2)N=N1
InChIInChI=1S/C20H26N4O/c1-3-4-12-20(22-23-20)13-10-18(25)21-15-17-11-14-24(2)19(17)16-8-6-5-7-9-16/h1,5-9,17,19H,4,10-15H2,2H3,(H,21,25)
InChIKeyDLBPDZMTLVKOIY-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.15
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide (PubChem CID 166429773) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
PubChem CID166429773
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCN(C)C2c2ccccc2)N=N1
InChIInChI=1S/C20H26N4O/c1-3-4-12-20(22-23-20)13-10-18(25)21-15-17-11-14-24(2)19(17)16-8-6-5-7-9-16/h1,5-9,17,19H,4,10-15H2,2H3,(H,21,25)
InChIKeyDLBPDZMTLVKOIY-UHFFFAOYSA-N
XLogP3.15
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-thiophen-2-ylpyrrolidin-3-yl)methyl]propanamide
CID 167786638
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
N-[[(2S,3R)-2-(1-benzylpyrazol-4-yl)-1-methyl-5-oxopyrrolidin-3-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166423322
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-methyl-2-(1-methylimidazol-2-yl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 154773468
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)propanamide
CID 167985492
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2S,3R)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]propanamide
CID 166423328
tert-butyl N-[[(3R,4R)-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-4-phenylpyrrolidin-3-yl]methyl]carbamate
CID 167940458
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
CID 166418078

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide (CID 166429773) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCN(C)C2c2ccccc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide?
The InChIKey is DLBPDZMTLVKOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-4-12-20(22-23-20)13-10-18(25)21-15-17-11-14-24(2)19(17)16-8-6-5-7-9-16/h1,5-9,17,19H,4,10-15H2,2H3,(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide has a molecular weight of 338.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 166429773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).