methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate

C14H16ClN3O3 — CID 110456607

IUPACmethyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nnc(CCCCl)o2)cc1
InChIInChI=1S/C14H16ClN3O3/c1-20-13(19)11-6-4-10(5-7-11)9-16-14-18-17-12(21-14)3-2-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyNNOBYOANEAFDFL-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.64
Rot. Bonds7

About methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate

methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate (PubChem CID 110456607) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate
PubChem CID110456607
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Namemethyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nnc(CCCCl)o2)cc1
InChIInChI=1S/C14H16ClN3O3/c1-20-13(19)11-6-4-10(5-7-11)9-16-14-18-17-12(21-14)3-2-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,18)
InChIKeyNNOBYOANEAFDFL-UHFFFAOYSA-N
XLogP2.64
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 110456611
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
N-benzyl-5-butyl-1,3,4-oxadiazol-2-amine
CID 75446055
methyl 4-[[[2-(4-carbamoylphenoxy)acetyl]amino]methyl]benzoate
CID 7931566
methyl 4-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973752
methyl 4-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43973208
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
methyl 4-[[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 146021024
methyl 4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoylamino]methyl]benzoate
CID 17423396
methyl 5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazole-2-carboxylate
CID 112618989
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate (CID 110456607) is methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2nnc(CCCCl)o2)cc1.
What is the InChIKey of methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate?
The InChIKey is NNOBYOANEAFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-20-13(19)11-6-4-10(5-7-11)9-16-14-18-17-12(21-14)3-2-8-15/h4-7H,2-3,8-9H2,1H3,(H,16,18).
What are the key properties of methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate?
methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate has a molecular weight of 309.75 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 110456607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).