4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C23H29N3O2 — CID 94089986

IUPAC4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2CC)cc1
InChIInChI=1S/C23H29N3O2/c1-3-17-11-13-19(14-12-17)22(27)26-23(24-16-20-9-7-15-28-20)25-21-10-6-5-8-18(21)4-2/h5-6,8,10-14,20H,3-4,7,9,15-16H2,1-2H3,(H2,24,25,26,27)/t20-/m0/s1
InChIKeyIVUBOTHLIUNMOY-FQEVSTJZSA-N
MW379.50 g/mol
LogP4.19
Rot. Bonds6

About 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089986) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089986
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2CC)cc1
InChIInChI=1S/C23H29N3O2/c1-3-17-11-13-19(14-12-17)22(27)26-23(24-16-20-9-7-15-28-20)25-21-10-6-5-8-18(21)4-2/h5-6,8,10-14,20H,3-4,7,9,15-16H2,1-2H3,(H2,24,25,26,27)/t20-/m0/s1
InChIKeyIVUBOTHLIUNMOY-FQEVSTJZSA-N
XLogP4.19
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.19
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

N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
4-ethyl-N-[N-(2-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50819887
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090344
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090343
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089664
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564
ethyl 4-[[N-benzoyl-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089740
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089986) is 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is CCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2CC)cc1.
What is the InChIKey of 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is IVUBOTHLIUNMOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-3-17-11-13-19(14-12-17)22(27)26-23(24-16-20-9-7-15-28-20)25-21-10-6-5-8-18(21)4-2/h5-6,8,10-14,20H,3-4,7,9,15-16H2,1-2H3,(H2,24,25,26,27)/t20-/m0/s1.
What are the key properties of 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 379.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).