N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide

C15H20N6O — CID 167784530

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(Cc3cn[nH]n3)CCC2)N=N1
InChIInChI=1S/C15H20N6O/c1-2-3-7-15(19-20-15)8-9-16-13(22)14(5-4-6-14)10-12-11-17-21-18-12/h1,11H,3-10H2,(H,16,22)(H,17,18,21)
InChIKeyGRNUZKLCOGRFSV-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.60
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide (PubChem CID 167784530) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
PubChem CID167784530
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide
SMILESC#CCCC1(CCNC(=O)C2(Cc3cn[nH]n3)CCC2)N=N1
InChIInChI=1S/C15H20N6O/c1-2-3-7-15(19-20-15)8-9-16-13(22)14(5-4-6-14)10-12-11-17-21-18-12/h1,11H,3-10H2,(H,16,22)(H,17,18,21)
InChIKeyGRNUZKLCOGRFSV-UHFFFAOYSA-N
XLogP1.60
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
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-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
CID 166410066
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
CID 166416568
1-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 166416499
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]-3,3-difluoro-1-pyridin-3-ylcyclobutane-1-carboxamide
CID 146152633
1-but-3-ynyl-N-(2-methylsulfanylethyl)cyclobutane-1-carboxamide
CID 88849022
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-pyrrolidin-2-yl-1H-pyrazole-3-carboxamide
CID 166430165
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166416836
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
CID 166429683
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl)acetamide
CID 166429686
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 166409920

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide (CID 167784530) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide is C#CCCC1(CCNC(=O)C2(Cc3cn[nH]n3)CCC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide?
The InChIKey is GRNUZKLCOGRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c1-2-3-7-15(19-20-15)8-9-16-13(22)14(5-4-6-14)10-12-11-17-21-18-12/h1,11H,3-10H2,(H,16,22)(H,17,18,21).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide has a molecular weight of 300.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 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]-1-(2H-triazol-4-ylmethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 167784530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).