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

C22H25N3O5 — CID 94090019

IUPACmethyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H25N3O5/c1-28-18-9-4-6-15(13-18)20(26)25-22(23-14-19-10-5-11-30-19)24-17-8-3-7-16(12-17)21(27)29-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyUIGBGFBYCLWEPR-LJQANCHMSA-N
MW411.46 g/mol
LogP2.86
Rot. Bonds6

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

methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (PubChem CID 94090019) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
PubChem CID94090019
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C22H25N3O5/c1-28-18-9-4-6-15(13-18)20(26)25-22(23-14-19-10-5-11-30-19)24-17-8-3-7-16(12-17)21(27)29-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyUIGBGFBYCLWEPR-LJQANCHMSA-N
XLogP2.86
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50820077
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50820263
N-[N-(3-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089554
3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089953
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820111
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090415
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate (CID 94090019) is methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is COC(=O)c1cccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
The InChIKey is UIGBGFBYCLWEPR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-28-18-9-4-6-15(13-18)20(26)25-22(23-14-19-10-5-11-30-19)24-17-8-3-7-16(12-17)21(27)29-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate?
methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate has a molecular weight of 411.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate is sourced from PubChem (CID 94090019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).