3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H25N3O3 — CID 94089826

IUPAC3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2cccc(C)c2)c1
InChIInChI=1S/C21H25N3O3/c1-15-6-3-8-17(12-15)23-21(22-14-19-10-5-11-27-19)24-20(25)16-7-4-9-18(13-16)26-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyFEFHZLHEOTYLMY-LJQANCHMSA-N
MW367.45 g/mol
LogP3.38
Rot. Bonds5

About 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089826) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089826
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2cccc(C)c2)c1
InChIInChI=1S/C21H25N3O3/c1-15-6-3-8-17(12-15)23-21(22-14-19-10-5-11-27-19)24-20(25)16-7-4-9-18(13-16)26-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyFEFHZLHEOTYLMY-LJQANCHMSA-N
XLogP3.38
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94090019
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
N-[N-(3-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089554
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
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
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089826) is 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2cccc(C)c2)c1.
What is the InChIKey of 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is FEFHZLHEOTYLMY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-6-3-8-17(12-15)23-21(22-14-19-10-5-11-27-19)24-20(25)16-7-4-9-18(13-16)26-2/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1.
What are the key properties of 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 367.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).