methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate

C20H23NO3 — CID 102556392

IUPACmethyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(CC2CCOC2)c2ccccc2)c1
InChIInChI=1S/C20H23NO3/c1-23-20(22)18-7-5-6-16(12-18)13-21(14-17-10-11-24-15-17)19-8-3-2-4-9-19/h2-9,12,17H,10-11,13-15H2,1H3
InChIKeyIILWZVHSLODUPF-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.52
Rot. Bonds6

About methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate

methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate (PubChem CID 102556392) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
PubChem CID102556392
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(CC2CCOC2)c2ccccc2)c1
InChIInChI=1S/C20H23NO3/c1-23-20(22)18-7-5-6-16(12-18)13-21(14-17-10-11-24-15-17)19-8-3-2-4-9-19/h2-9,12,17H,10-11,13-15H2,1H3
InChIKeyIILWZVHSLODUPF-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839
N-ethyl-2-(N-ethylanilino)-N-(oxolan-3-ylmethyl)acetamide
CID 51097037
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488
methyl 4-[[methyl-[[(3S)-oxolan-3-yl]methylcarbamoyl]amino]methyl]benzoate
CID 94124279
N-methyl-N-(oxolan-3-ylmethyl)-2-phenylacetamide
CID 110875875
7-[[N-[[(3R)-oxolan-3-yl]methyl]anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 100671696
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
methyl 3-[amino-[[(2S)-oxetan-2-yl]methyl]amino]benzoate
CID 170548781
3-(dimethylamino)-N-(oxolan-3-ylmethyl)benzamide
CID 47179453
N-[[(3R)-oxolan-3-yl]methyl]-N-phenyl-3-pyrrol-1-ylbenzamide
CID 95573796
1-cyclopropyl-3-[(3-methoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)urea
CID 86999387
N-ethyl-2-(3-methoxyphenyl)-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 94186811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate?
The IUPAC name of methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate (CID 102556392) is methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate is COC(=O)c1cccc(CN(CC2CCOC2)c2ccccc2)c1.
What is the InChIKey of methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate?
The InChIKey is IILWZVHSLODUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-20(22)18-7-5-6-16(12-18)13-21(14-17-10-11-24-15-17)19-8-3-2-4-9-19/h2-9,12,17H,10-11,13-15H2,1H3.
What are the key properties of methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate?
methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(oxolan-3-ylmethyl)anilino]methyl]benzoate is sourced from PubChem (CID 102556392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).