3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

C16H21N5O — CID 146152928

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cn3c(n2)CCC3)N=N1
InChIInChI=1S/C16H21N5O/c1-2-3-8-16(19-20-16)9-6-15(22)17-10-7-13-12-21-11-4-5-14(21)18-13/h1,12H,3-11H2,(H,17,22)
InChIKeyBTEQZNPKLFWTAO-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.84
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide (PubChem CID 146152928) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
PubChem CID146152928
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cn3c(n2)CCC3)N=N1
InChIInChI=1S/C16H21N5O/c1-2-3-8-16(19-20-16)9-6-15(22)17-10-7-13-12-21-11-4-5-14(21)18-13/h1,12H,3-11H2,(H,17,22)
InChIKeyBTEQZNPKLFWTAO-UHFFFAOYSA-N
XLogP1.84
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 170526590
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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide (CID 146152928) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCc2cn3c(n2)CCC3)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide?
The InChIKey is BTEQZNPKLFWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-2-3-8-16(19-20-16)9-6-15(22)17-10-7-13-12-21-11-4-5-14(21)18-13/h1,12H,3-11H2,(H,17,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide has a molecular weight of 299.38 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 146152928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).