1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide

C21H20N4O2 — CID 167956459

IUPAC1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)N=N1
InChIInChI=1S/C21H20N4O2/c1-2-3-13-21(24-25-21)14-15-22-19(26)16-9-11-17(12-10-16)20(27)23-18-7-5-4-6-8-18/h1,4-12H,3,13-15H2,(H,22,26)(H,23,27)
InChIKeyLUVBXKQFAOXAPH-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.63
Rot. Bonds8

About 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide

1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide (PubChem CID 167956459) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
PubChem CID167956459
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
SMILESC#CCCC1(CCNC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)N=N1
InChIInChI=1S/C21H20N4O2/c1-2-3-13-21(24-25-21)14-15-22-19(26)16-9-11-17(12-10-16)20(27)23-18-7-5-4-6-8-18/h1,4-12H,3,13-15H2,(H,22,26)(H,23,27)
InChIKeyLUVBXKQFAOXAPH-UHFFFAOYSA-N
XLogP3.63
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
3-acetamido-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 167765934
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-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546
3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide
CID 167776313
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-2-phenylacetamide
CID 167842755
4-benzamido-N-[(1-hydroxycyclopentyl)methyl]benzamide
CID 111331437
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)oxyacetamide
CID 167921988
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide (CID 167956459) is 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide is C#CCCC1(CCNC(=O)c2ccc(C(=O)Nc3ccccc3)cc2)N=N1.
What is the InChIKey of 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide?
The InChIKey is LUVBXKQFAOXAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-3-13-21(24-25-21)14-15-22-19(26)16-9-11-17(12-10-16)20(27)23-18-7-5-4-6-8-18/h1,4-12H,3,13-15H2,(H,22,26)(H,23,27).
What are the key properties of 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide?
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide has a molecular weight of 360.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 167956459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).