3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

C20H26N4O2 — CID 166417420

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)N=N1
InChIInChI=1S/C20H26N4O2/c1-6-7-9-20(22-23-20)10-8-18(26)24(5)13-17(25)21-19-15(3)11-14(2)12-16(19)4/h1,11-12H,7-10,13H2,2-5H3,(H,21,25)
InChIKeyNOGURGMAMLBKJS-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.36
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (PubChem CID 166417420) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
PubChem CID166417420
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)N=N1
InChIInChI=1S/C20H26N4O2/c1-6-7-9-20(22-23-20)10-8-18(26)24(5)13-17(25)21-19-15(3)11-14(2)12-16(19)4/h1,11-12H,7-10,13H2,2-5H3,(H,21,25)
InChIKeyNOGURGMAMLBKJS-UHFFFAOYSA-N
XLogP3.36
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-methylamino]acetyl]amino]benzoate
CID 166423261
2-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 119291379
N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N',N'-dipropylpentanediamide
CID 56540496
3-(3,5-dimethoxyphenyl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 9093129
4-(4-iodophenyl)-N-methyl-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 17497320
methyl N-[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-2-oxoethyl]carbamate
CID 75415569
2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 138400573
2-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide;hydrochloride
CID 119291384
3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 55997717
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 27784262
2-amino-N-methyl-2-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 120667422
4-bromo-N-[3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-3-oxopropyl]benzamide
CID 26714808

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (CID 166417420) is 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is C#CCCC1(CCC(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The InChIKey is NOGURGMAMLBKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-6-7-9-20(22-23-20)10-8-18(26)24(5)13-17(25)21-19-15(3)11-14(2)12-16(19)4/h1,11-12H,7-10,13H2,2-5H3,(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide has a molecular weight of 354.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is sourced from PubChem (CID 166417420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).