N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

C20H22FN3O2 — CID 94090225

IUPACN-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O2/c1-14-4-2-5-15(12-14)19(25)24-20(22-13-18-6-3-11-26-18)23-17-9-7-16(21)8-10-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,22,23,24,25)/t18-/m0/s1
InChIKeyJFOBEHVWKCAOHQ-SFHVURJKSA-N
MW355.41 g/mol
LogP3.51
Rot. Bonds4

About N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (PubChem CID 94090225) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
PubChem CID94090225
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC NameN-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O2/c1-14-4-2-5-15(12-14)19(25)24-20(22-13-18-6-3-11-26-18)23-17-9-7-16(21)8-10-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,22,23,24,25)/t18-/m0/s1
InChIKeyJFOBEHVWKCAOHQ-SFHVURJKSA-N
XLogP3.51
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820331
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (CID 94090225) is N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The InChIKey is JFOBEHVWKCAOHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-14-4-2-5-15(12-14)19(25)24-20(22-13-18-6-3-11-26-18)23-17-9-7-16(21)8-10-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H2,22,23,24,25)/t18-/m0/s1.
What are the key properties of N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide has a molecular weight of 355.41 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 94090225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).