N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide

C20H25N3O3 — CID 166416568

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(OCc3ccccc3)CCOCC2)N=N1
InChIInChI=1S/C20H25N3O3/c1-2-3-9-20(22-23-20)10-13-21-18(24)19(11-14-25-15-12-19)26-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24)
InChIKeySTFHJTJFZJODHB-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.83
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide (PubChem CID 166416568) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
PubChem CID166416568
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(OCc3ccccc3)CCOCC2)N=N1
InChIInChI=1S/C20H25N3O3/c1-2-3-9-20(22-23-20)10-13-21-18(24)19(11-14-25-15-12-19)26-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24)
InChIKeySTFHJTJFZJODHB-UHFFFAOYSA-N
XLogP2.83
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.83
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

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
CID 166416567
N-hydroxy-4-[(4-phenylphenyl)methoxy]oxane-4-carboxamide
CID 87317670
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-phenylmethoxyethyl)cyclopropyl]propanamide
CID 166417931
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 167794730
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166416703
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 167973790
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide (CID 166416568) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide is C#CCCC1(CCNC(=O)C2(OCc3ccccc3)CCOCC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide?
The InChIKey is STFHJTJFZJODHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-9-20(22-23-20)10-13-21-18(24)19(11-14-25-15-12-19)26-16-17-7-5-4-6-8-17/h1,4-8H,3,9-16H2,(H,21,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide is sourced from PubChem (CID 166416568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).