ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate

C22H25N3O4 — CID 94089740

IUPACethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-28-21(27)17-10-12-18(13-11-17)24-22(23-15-19-9-6-14-29-19)25-20(26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyDHUZSYJJZJZUPN-LJQANCHMSA-N
MW395.46 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate

ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (PubChem CID 94089740) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
PubChem CID94089740
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H25N3O4/c1-2-28-21(27)17-10-12-18(13-11-17)24-22(23-15-19-9-6-14-29-19)25-20(26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyDHUZSYJJZJZUPN-LJQANCHMSA-N
XLogP3.24
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (CID 94089740) is ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is CCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The InChIKey is DHUZSYJJZJZUPN-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-28-21(27)17-10-12-18(13-11-17)24-22(23-15-19-9-6-14-29-19)25-20(26)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is sourced from PubChem (CID 94089740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).