ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate

C23H27N3O4 — CID 94089732

IUPACethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-3-29-22(28)17-9-11-19(12-10-17)25-23(24-15-20-8-5-13-30-20)26-21(27)18-7-4-6-16(2)14-18/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1
InChIKeyKBYCLFUELAOHBS-HXUWFJFHSA-N
MW409.49 g/mol
LogP3.55
Rot. Bonds6

About ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate

ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (PubChem CID 94089732) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
PubChem CID94089732
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C23H27N3O4/c1-3-29-22(28)17-9-11-19(12-10-17)25-23(24-15-20-8-5-13-30-20)26-21(27)18-7-4-6-16(2)14-18/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1
InChIKeyKBYCLFUELAOHBS-HXUWFJFHSA-N
XLogP3.55
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.55
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-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (CID 94089732) is ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is CCOC(=O)c1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The InChIKey is KBYCLFUELAOHBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-29-22(28)17-9-11-19(12-10-17)25-23(24-15-20-8-5-13-30-20)26-21(27)18-7-4-6-16(2)14-18/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3,(H2,24,25,26,27)/t20-/m1/s1.
What are the key properties of ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate has a molecular weight of 409.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is sourced from PubChem (CID 94089732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).