3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide

C20H24N4O3 — CID 166417741

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cccc(OCC(=O)NC3CC3)c2)N=N1
InChIInChI=1S/C20H24N4O3/c1-2-3-10-20(23-24-20)11-9-18(25)21-13-15-5-4-6-17(12-15)27-14-19(26)22-16-7-8-16/h1,4-6,12,16H,3,7-11,13-14H2,(H,21,25)(H,22,26)
InChIKeyMZZAFBRNKWRYGR-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.32
Rot. Bonds11

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide (PubChem CID 166417741) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
PubChem CID166417741
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cccc(OCC(=O)NC3CC3)c2)N=N1
InChIInChI=1S/C20H24N4O3/c1-2-3-10-20(23-24-20)11-9-18(25)21-13-15-5-4-6-17(12-15)27-14-19(26)22-16-7-8-16/h1,4-6,12,16H,3,7-11,13-14H2,(H,21,25)(H,22,26)
InChIKeyMZZAFBRNKWRYGR-UHFFFAOYSA-N
XLogP2.32
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.32
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-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
CID 86777165
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)phenyl]methyl]propanamide
CID 166409520
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrazin-2-yloxycyclohexyl)propanamide
CID 166418105
2-[3-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 54930762
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 167807779
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 110969366
N-cyclohexyl-2-[3-(hydroxymethyl)phenoxy]acetamide
CID 28562082
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064
2-[3-(aminomethyl)phenoxy]-N-cycloheptylacetamide
CID 62548613

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide (CID 166417741) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2cccc(OCC(=O)NC3CC3)c2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide?
The InChIKey is MZZAFBRNKWRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-3-10-20(23-24-20)11-9-18(25)21-13-15-5-4-6-17(12-15)27-14-19(26)22-16-7-8-16/h1,4-6,12,16H,3,7-11,13-14H2,(H,21,25)(H,22,26).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide has a molecular weight of 368.44 g/mol, XLogP of 2.32, 11 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-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]propanamide is sourced from PubChem (CID 166417741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).