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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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).