benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate

C24H31N3O3 — CID 109386839

IUPACbenzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N(C)CC1CCOC1
InChIInChI=1S/C24H31N3O3/c1-3-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-7-11-22(14-20)23(28)30-18-19-8-5-4-6-9-19/h4-11,14,21H,3,12-13,15-18H2,1-2H3,(H,25,26)
InChIKeyMFKRULJNQMGBPO-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.48
Rot. Bonds8

About benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate

benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate (PubChem CID 109386839) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
PubChem CID109386839
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Namebenzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
SMILESCCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N(C)CC1CCOC1
InChIInChI=1S/C24H31N3O3/c1-3-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-7-11-22(14-20)23(28)30-18-19-8-5-4-6-9-19/h4-11,14,21H,3,12-13,15-18H2,1-2H3,(H,25,26)
InChIKeyMFKRULJNQMGBPO-UHFFFAOYSA-N
XLogP3.48
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
3-ethyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386309
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386343
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
2-[[N'-benzyl-N-methyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 109382961

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate?
The IUPAC name of benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate (CID 109386839) is benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate.
What is the SMILES notation for benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate?
The canonical SMILES for benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate is CCN/C(=N\Cc1cccc(C(=O)OCc2ccccc2)c1)N(C)CC1CCOC1.
What is the InChIKey of benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate?
The InChIKey is MFKRULJNQMGBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-3-25-24(27(2)16-21-12-13-29-17-21)26-15-20-10-7-11-22(14-20)23(28)30-18-19-8-5-4-6-9-19/h4-11,14,21H,3,12-13,15-18H2,1-2H3,(H,25,26).
What are the key properties of benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate?
benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate has a molecular weight of 409.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate is sourced from PubChem (CID 109386839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).