4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C24H31N3O3 — CID 94089928

IUPAC4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)27-23(25-16-21-6-5-15-30-21)26-19-11-13-20(29-4)14-12-19/h7-14,21H,5-6,15-16H2,1-4H3,(H2,25,26,27,28)/t21-/m1/s1
InChIKeyGGCJFQNYWDQGKW-OAQYLSRUSA-N
MW409.53 g/mol
LogP4.37
Rot. Bonds5

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

4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089928) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089928
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)27-23(25-16-21-6-5-15-30-21)26-19-11-13-20(29-4)14-12-19/h7-14,21H,5-6,15-16H2,1-4H3,(H2,25,26,27,28)/t21-/m1/s1
InChIKeyGGCJFQNYWDQGKW-OAQYLSRUSA-N
XLogP4.37
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.37
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'}

Analyze 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090322
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090344
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090343
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94090297
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-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089928) is 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is GGCJFQNYWDQGKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(2,3)18-9-7-17(8-10-18)22(28)27-23(25-16-21-6-5-15-30-21)26-19-11-13-20(29-4)14-12-19/h7-14,21H,5-6,15-16H2,1-4H3,(H2,25,26,27,28)/t21-/m1/s1.
What are the key properties of 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).