N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

C17H20N4O2 — CID 167831893

IUPACN-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(NC(C)=O)c2C)N=N1
InChIInChI=1S/C17H20N4O2/c1-4-5-10-17(20-21-17)11-9-16(23)19-15-8-6-7-14(12(15)2)18-13(3)22/h1,6-8H,5,9-11H2,2-3H3,(H,18,22)(H,19,23)
InChIKeyPMJZEWSSMPEJOI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.25
Rot. Bonds7

About N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide

N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide (PubChem CID 167831893) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
PubChem CID167831893
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(NC(C)=O)c2C)N=N1
InChIInChI=1S/C17H20N4O2/c1-4-5-10-17(20-21-17)11-9-16(23)19-15-8-6-7-14(12(15)2)18-13(3)22/h1,6-8H,5,9-11H2,2-3H3,(H,18,22)(H,19,23)
InChIKeyPMJZEWSSMPEJOI-UHFFFAOYSA-N
XLogP3.25
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.25
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

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
CID 167985049
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
methyl 7-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1-(methoxymethyl)indazole-3-carboxylate
CID 166423387
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
CID 166423261
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The IUPAC name of N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide (CID 167831893) is N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide.
What is the SMILES notation for N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The canonical SMILES for N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide is C#CCCC1(CCC(=O)Nc2cccc(NC(C)=O)c2C)N=N1.
What is the InChIKey of N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
The InChIKey is PMJZEWSSMPEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-5-10-17(20-21-17)11-9-16(23)19-15-8-6-7-14(12(15)2)18-13(3)22/h1,6-8H,5,9-11H2,2-3H3,(H,18,22)(H,19,23).
What are the key properties of N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide?
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide has a molecular weight of 312.37 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide is sourced from PubChem (CID 167831893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).