N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide

C9H13N3O — CID 121406418

IUPACN-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C)C(=O)CCC1(C)N=N1
InChIInChI=1S/C9H13N3O/c1-4-7-12(3)8(13)5-6-9(2)10-11-9/h1H,5-7H2,2-3H3
InChIKeyVQJYRAUZTLCDCF-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.04
Rot. Bonds4

About N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide

N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide (PubChem CID 121406418) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound NameN-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
PubChem CID121406418
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC NameN-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C)C(=O)CCC1(C)N=N1
InChIInChI=1S/C9H13N3O/c1-4-7-12(3)8(13)5-6-9(2)10-11-9/h1H,5-7H2,2-3H3
InChIKeyVQJYRAUZTLCDCF-UHFFFAOYSA-N
XLogP1.04
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-methyl-N-prop-2-ynylhexanamide
CID 158591848
N-methyl-N-prop-2-ynyl-2-sulfanylpropanamide
CID 107033435
N-[[but-3-ynoyl(methyl)amino]methyl]-N-methylbut-3-ynamide
CID 170404033
N,2-dimethyl-N-prop-2-ynylpiperidine-2-carboxamide
CID 104597142
3-[methyl(prop-2-ynyl)amino]propanamide
CID 131086259
N-methyl-N-prop-2-ynylpent-1-en-2-amine
CID 130179039
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 167811170
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 166417420
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136574179
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166418818
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274369
N-acetyl-N-prop-2-ynylacetamide
CID 14025452

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The IUPAC name of N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide (CID 121406418) is N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The canonical SMILES for N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide is C#CCN(C)C(=O)CCC1(C)N=N1.
What is the InChIKey of N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
The InChIKey is VQJYRAUZTLCDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-7-12(3)8(13)5-6-9(2)10-11-9/h1H,5-7H2,2-3H3.
What are the key properties of N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide?
N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide has a molecular weight of 179.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methyldiazirin-3-yl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 121406418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).