methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate

C18H22N4O3 — CID 167863790

IUPACmethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
SMILESC#CCCC1(CCC(=O)NCCNc2cccc(C(=O)OC)c2)N=N1
InChIInChI=1S/C18H22N4O3/c1-3-4-9-18(21-22-18)10-8-16(23)20-12-11-19-15-7-5-6-14(13-15)17(24)25-2/h1,5-7,13,19H,4,8-12H2,2H3,(H,20,23)
InChIKeyGGAWSGZRSOHCLO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.36
Rot. Bonds10

About methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate

methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate (PubChem CID 167863790) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
PubChem CID167863790
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
SMILESC#CCCC1(CCC(=O)NCCNc2cccc(C(=O)OC)c2)N=N1
InChIInChI=1S/C18H22N4O3/c1-3-4-9-18(21-22-18)10-8-16(23)20-12-11-19-15-7-5-6-14(13-15)17(24)25-2/h1,5-7,13,19H,4,8-12H2,2H3,(H,20,23)
InChIKeyGGAWSGZRSOHCLO-UHFFFAOYSA-N
XLogP2.36
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109033256
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
CID 166430454
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-[[2-(prop-2-ynylamino)acetyl]amino]benzoate
CID 71627760
methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
CID 109030650

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate?
The IUPAC name of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate (CID 167863790) is methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate?
The canonical SMILES for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate is C#CCCC1(CCC(=O)NCCNc2cccc(C(=O)OC)c2)N=N1.
What is the InChIKey of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate?
The InChIKey is GGAWSGZRSOHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-4-9-18(21-22-18)10-8-16(23)20-12-11-19-15-7-5-6-14(13-15)17(24)25-2/h1,5-7,13,19H,4,8-12H2,2H3,(H,20,23).
What are the key properties of methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate?
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate is sourced from PubChem (CID 167863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).