N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide

C22H27N3O2 — CID 50820105

IUPACN-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCCc1ccccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O2/c1-3-17-7-4-5-9-20(17)24-22(23-15-19-8-6-14-27-19)25-21(26)18-12-10-16(2)11-13-18/h4-5,7,9-13,19H,3,6,8,14-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyLIHPKZAIRZIVDX-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.93
Rot. Bonds5

About N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide

N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide (PubChem CID 50820105) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
PubChem CID50820105
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
SMILESCCc1ccccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27N3O2/c1-3-17-7-4-5-9-20(17)24-22(23-15-19-8-6-14-27-19)25-21(26)18-12-10-16(2)11-13-18/h4-5,7,9-13,19H,3,6,8,14-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyLIHPKZAIRZIVDX-UHFFFAOYSA-N
XLogP3.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.93
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'}

Analyze N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide 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-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089986
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
4-ethyl-N-[N-(2-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50819887
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089664
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082

Frequently Asked Questions

What is the IUPAC name of N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide (CID 50820105) is N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide is CCc1ccccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide?
The InChIKey is LIHPKZAIRZIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-17-7-4-5-9-20(17)24-22(23-15-19-8-6-14-27-19)25-21(26)18-12-10-16(2)11-13-18/h4-5,7,9-13,19H,3,6,8,14-15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide?
N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide has a molecular weight of 365.48 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 50820105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).