N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide

C23H29N3O3 — CID 94089612

IUPACN-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-28-20-11-8-18(9-12-20)22(27)26-23(24-15-21-6-5-13-29-21)25-19-10-7-16(2)17(3)14-19/h7-12,14,21H,4-6,13,15H2,1-3H3,(H2,24,25,26,27)/t21-/m1/s1
InChIKeyGDQKJCYDCNMFBT-OAQYLSRUSA-N
MW395.50 g/mol
LogP4.08
Rot. Bonds6

About N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide

N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (PubChem CID 94089612) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
PubChem CID94089612
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H29N3O3/c1-4-28-20-11-8-18(9-12-20)22(27)26-23(24-15-21-6-5-13-29-21)25-19-10-7-16(2)17(3)14-19/h7-12,14,21H,4-6,13,15H2,1-3H3,(H2,24,25,26,27)/t21-/m1/s1
InChIKeyGDQKJCYDCNMFBT-OAQYLSRUSA-N
XLogP4.08
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.08
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

N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
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
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089867
4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089475
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089412

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The IUPAC name of N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (CID 94089612) is N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The canonical SMILES for N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The InChIKey is GDQKJCYDCNMFBT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-4-28-20-11-8-18(9-12-20)22(27)26-23(24-15-21-6-5-13-29-21)25-19-10-7-16(2)17(3)14-19/h7-12,14,21H,4-6,13,15H2,1-3H3,(H2,24,25,26,27)/t21-/m1/s1.
What are the key properties of N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide has a molecular weight of 395.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is sourced from PubChem (CID 94089612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).