3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide

C16H21N5O — CID 167900824

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(N(C)C)ccn2)N=N1
InChIInChI=1S/C16H21N5O/c1-4-5-8-16(19-20-16)9-6-15(22)18-12-13-11-14(21(2)3)7-10-17-13/h1,7,10-11H,5-6,8-9,12H2,2-3H3,(H,18,22)
InChIKeyULGHTXMWFPVMGW-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.12
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide (PubChem CID 167900824) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
PubChem CID167900824
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(N(C)C)ccn2)N=N1
InChIInChI=1S/C16H21N5O/c1-4-5-8-16(19-20-16)9-6-15(22)18-12-13-11-14(21(2)3)7-10-17-13/h1,7,10-11H,5-6,8-9,12H2,2-3H3,(H,18,22)
InChIKeyULGHTXMWFPVMGW-UHFFFAOYSA-N
XLogP2.12
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-cyclobutyloxy-2-pyridinyl)methyl]propanamide
CID 166418099
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide
CID 166423372
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
3-(3-but-3-ynyldiazirin-3-yl)-N-[(3-chloro-5-ethylsulfonylphenyl)methyl]propanamide
CID 146152886
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide (CID 167900824) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2cc(N(C)C)ccn2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide?
The InChIKey is ULGHTXMWFPVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-5-8-16(19-20-16)9-6-15(22)18-12-13-11-14(21(2)3)7-10-17-13/h1,7,10-11H,5-6,8-9,12H2,2-3H3,(H,18,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide has a molecular weight of 299.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 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-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 167900824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).