4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H25N3O2 — CID 94089774

IUPAC4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-5-9-17(10-6-15)20(25)24-21(22-14-19-4-3-13-26-19)23-18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyFEFLPYLPYPSSML-LJQANCHMSA-N
MW351.45 g/mol
LogP3.68
Rot. Bonds4

About 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089774) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089774
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H25N3O2/c1-15-5-9-17(10-6-15)20(25)24-21(22-14-19-4-3-13-26-19)23-18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyFEFLPYLPYPSSML-LJQANCHMSA-N
XLogP3.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.68
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

4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089774) is 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is Cc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is FEFLPYLPYPSSML-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-5-9-17(10-6-15)20(25)24-21(22-14-19-4-3-13-26-19)23-18-11-7-16(2)8-12-18/h5-12,19H,3-4,13-14H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1.
What are the key properties of 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).