N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide

C20H21F2N3O2 — CID 50819996

IUPACN-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H21F2N3O2/c1-13-4-2-5-14(8-13)19(26)25-20(23-12-18-6-3-7-27-18)24-17-10-15(21)9-16(22)11-17/h2,4-5,8-11,18H,3,6-7,12H2,1H3,(H2,23,24,25,26)
InChIKeyOMYMIFWRMFJMBX-UHFFFAOYSA-N
MW373.40 g/mol
LogP3.65
Rot. Bonds4

About N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide

N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 50819996) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
PubChem CID50819996
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC NameN-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2cc(F)cc(F)c2)c1
InChIInChI=1S/C20H21F2N3O2/c1-13-4-2-5-14(8-13)19(26)25-20(23-12-18-6-3-7-27-18)24-17-10-15(21)9-16(22)11-17/h2,4-5,8-11,18H,3,6-7,12H2,1H3,(H2,23,24,25,26)
InChIKeyOMYMIFWRMFJMBX-UHFFFAOYSA-N
XLogP3.65
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.65
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-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
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
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820331
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide (CID 50819996) is N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The InChIKey is OMYMIFWRMFJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-13-4-2-5-14(8-13)19(26)25-20(23-12-18-6-3-7-27-18)24-17-10-15(21)9-16(22)11-17/h2,4-5,8-11,18H,3,6-7,12H2,1H3,(H2,23,24,25,26).
What are the key properties of N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 373.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 50819996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).