3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide

C18H28N4O — CID 166418078

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(CC3CC3)C2)N=N1
InChIInChI=1S/C18H28N4O/c1-2-3-9-18(20-21-18)10-8-17(23)19-12-16-5-4-11-22(14-16)13-15-6-7-15/h1,15-16H,3-14H2,(H,19,23)
InChIKeyNKOMCEISSXLKDL-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.58
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide (PubChem CID 166418078) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
PubChem CID166418078
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCC2CCCN(CC3CC3)C2)N=N1
InChIInChI=1S/C18H28N4O/c1-2-3-9-18(20-21-18)10-8-17(23)19-12-16-5-4-11-22(14-16)13-15-6-7-15/h1,15-16H,3-14H2,(H,19,23)
InChIKeyNKOMCEISSXLKDL-UHFFFAOYSA-N
XLogP2.58
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.58
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

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]propanamide
CID 154783461
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methylsulfonylazetidin-3-yl)methyl]propanamide
CID 154786265
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperidin-3-yl]methyl]propanamide
CID 166409235
3-(3-but-3-ynyldiazirin-3-yl)-N-(spiro[bicyclo[2.2.1]heptane-2,3'-cyclobutane]-1'-ylmethyl)propanamide
CID 166428985
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]propanamide
CID 166417145
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]propanamide
CID 167867938
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(1-cyclobutylpiperidin-3-yl)ethyl]propanamide
CID 154775986
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 166417842
3-(3-but-3-ynyldiazirin-3-yl)-1-[(1R,2S,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]propan-1-one
CID 166419797
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]pyrrolidin-3-yl]propanamide
CID 166418043
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-cyclohexyl-2-oxopyrrolidin-3-yl)propanamide
CID 146152941

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide (CID 166418078) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCC2CCCN(CC3CC3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide?
The InChIKey is NKOMCEISSXLKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-3-9-18(20-21-18)10-8-17(23)19-12-16-5-4-11-22(14-16)13-15-6-7-15/h1,15-16H,3-14H2,(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide has a molecular weight of 316.45 g/mol, XLogP of 2.58, 9 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-[[1-(cyclopropylmethyl)piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 166418078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).