4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide

C24H31N3O3 — CID 94089867

IUPAC4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-29-21-13-9-19(10-14-21)23(28)27-24(25-16-22-6-5-15-30-22)26-20-11-7-18(8-12-20)17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3,(H2,25,26,27,28)/t22-/m0/s1
InChIKeyGQWBYIQFTWVILD-QFIPXVFZSA-N
MW409.53 g/mol
LogP4.59
Rot. Bonds7

About 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide

4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (PubChem CID 94089867) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
PubChem CID94089867
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H31N3O3/c1-4-29-21-13-9-19(10-14-21)23(28)27-24(25-16-22-6-5-15-30-22)26-20-11-7-18(8-12-20)17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3,(H2,25,26,27,28)/t22-/m0/s1
InChIKeyGQWBYIQFTWVILD-QFIPXVFZSA-N
XLogP4.59
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.59
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'}

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Related Compounds

4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089852
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089412
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94090383
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089475

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The IUPAC name of 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide (CID 94089867) is 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is CCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
The InChIKey is GQWBYIQFTWVILD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-29-21-13-9-19(10-14-21)23(28)27-24(25-16-22-6-5-15-30-22)26-20-11-7-18(8-12-20)17(2)3/h7-14,17,22H,4-6,15-16H2,1-3H3,(H2,25,26,27,28)/t22-/m0/s1.
What are the key properties of 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide?
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide is sourced from PubChem (CID 94089867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).