3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide

C19H21N5O3 — CID 167985049

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(N3C(=O)CCNC3=O)c2C)N=N1
InChIInChI=1S/C19H21N5O3/c1-3-4-10-19(22-23-19)11-8-16(25)21-14-6-5-7-15(13(14)2)24-17(26)9-12-20-18(24)27/h1,5-7H,4,8-12H2,2H3,(H,20,27)(H,21,25)
InChIKeyCBBNWLQSDUDWPW-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.74
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide (PubChem CID 167985049) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
PubChem CID167985049
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cccc(N3C(=O)CCNC3=O)c2C)N=N1
InChIInChI=1S/C19H21N5O3/c1-3-4-10-19(22-23-19)11-8-16(25)21-14-6-5-7-15(13(14)2)24-17(26)9-12-20-18(24)27/h1,5-7H,4,8-12H2,2H3,(H,20,27)(H,21,25)
InChIKeyCBBNWLQSDUDWPW-UHFFFAOYSA-N
XLogP2.74
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.74
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-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
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
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
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
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
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-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide (CID 167985049) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide is C#CCCC1(CCC(=O)Nc2cccc(N3C(=O)CCNC3=O)c2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide?
The InChIKey is CBBNWLQSDUDWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-3-4-10-19(22-23-19)11-8-16(25)21-14-6-5-7-15(13(14)2)24-17(26)9-12-20-18(24)27/h1,5-7H,4,8-12H2,2H3,(H,20,27)(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide has a molecular weight of 367.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide is sourced from PubChem (CID 167985049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).