N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H24F3N3O4 — CID 94090297

IUPACN-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C22H24F3N3O4/c1-30-18-10-9-16(12-19(18)31-2)27-21(26-13-17-4-3-11-32-17)28-20(29)14-5-7-15(8-6-14)22(23,24)25/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,26,27,28,29)/t17-/m0/s1
InChIKeySQKRAFCIMAGPBA-KRWDZBQOSA-N
MW451.45 g/mol
LogP4.10
Rot. Bonds6

About N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 94090297) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID94090297
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC NameN-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIInChI=1S/C22H24F3N3O4/c1-30-18-10-9-16(12-19(18)31-2)27-21(26-13-17-4-3-11-32-17)28-20(29)14-5-7-15(8-6-14)22(23,24)25/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,26,27,28,29)/t17-/m0/s1
InChIKeySQKRAFCIMAGPBA-KRWDZBQOSA-N
XLogP4.10
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090322
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94090306
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089928
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 94090297) is N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is COc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SQKRAFCIMAGPBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-30-18-10-9-16(12-19(18)31-2)27-21(26-13-17-4-3-11-32-17)28-20(29)14-5-7-15(8-6-14)22(23,24)25/h5-10,12,17H,3-4,11,13H2,1-2H3,(H2,26,27,28,29)/t17-/m0/s1.
What are the key properties of N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 451.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 94090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).