N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide

C20H25N3O3 — CID 166416567

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2COC2CCOCC2)N=N1
InChIInChI=1S/C20H25N3O3/c1-2-3-10-20(22-23-20)11-12-21-19(24)18-7-5-4-6-16(18)15-26-17-8-13-25-14-9-17/h1,4-7,17H,3,8-15H2,(H,21,24)
InChIKeyYDJRAPAOTCGRML-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.08
Rot. Bonds9

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide (PubChem CID 166416567) 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]-2-(oxan-4-yloxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
PubChem CID166416567
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccccc2COC2CCOCC2)N=N1
InChIInChI=1S/C20H25N3O3/c1-2-3-10-20(22-23-20)11-12-21-19(24)18-7-5-4-6-16(18)15-26-17-8-13-25-14-9-17/h1,4-7,17H,3,8-15H2,(H,21,24)
InChIKeyYDJRAPAOTCGRML-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 166419184
4-[[[2-(oxan-4-yloxymethyl)benzoyl]amino]methyl]benzoic acid
CID 119353331
methyl 2-(oxan-4-yloxymethyl)benzoate
CID 81434511
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-phenylmethoxyoxane-4-carboxamide
CID 166416568
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 167847486
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(oxan-4-yloxymethyl)benzamide
CID 126768778
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
2-[2-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 113314325
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
2-[2-fluoro-4-[[2-(oxan-4-yloxymethyl)benzoyl]amino]phenyl]acetic acid
CID 122109590

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide (CID 166416567) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide is C#CCCC1(CCNC(=O)c2ccccc2COC2CCOCC2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide?
The InChIKey is YDJRAPAOTCGRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-10-20(22-23-20)11-12-21-19(24)18-7-5-4-6-16(18)15-26-17-8-13-25-14-9-17/h1,4-7,17H,3,8-15H2,(H,21,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(oxan-4-yloxymethyl)benzamide has a molecular weight of 355.44 g/mol, XLogP of 3.08, 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]-2-(oxan-4-yloxymethyl)benzamide is sourced from PubChem (CID 166416567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).