3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H23F2N3O3 — CID 94090268

IUPAC3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O3/c1-13-5-8-19(28-2)18(10-13)25-21(24-12-15-4-3-9-29-15)26-20(27)14-6-7-16(22)17(23)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
InChIKeyRQPSCIURKRAXIN-OAHLLOKOSA-N
MW403.43 g/mol
LogP3.66
Rot. Bonds5

About 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94090268) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94090268
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2N3O3/c1-13-5-8-19(28-2)18(10-13)25-21(24-12-15-4-3-9-29-15)26-20(27)14-6-7-16(22)17(23)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
InChIKeyRQPSCIURKRAXIN-OAHLLOKOSA-N
XLogP3.66
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.66
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

N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089634
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
CID 94089620
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94090268) is 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1ccc(C)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is RQPSCIURKRAXIN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-13-5-8-19(28-2)18(10-13)25-21(24-12-15-4-3-9-29-15)26-20(27)14-6-7-16(22)17(23)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1.
What are the key properties of 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 403.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94090268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).