3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

C24H30N4O3 — CID 94089695

IUPAC3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C)cc2C)ccc1C
InChIInChI=1S/C24H30N4O3/c1-15-7-10-21(17(3)12-15)27-24(25-14-20-6-5-11-31-20)28-23(30)19-9-8-16(2)22(13-19)26-18(4)29/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,29)(H2,25,27,28,30)/t20-/m0/s1
InChIKeyUKZWAIYYALGKML-FQEVSTJZSA-N
MW422.53 g/mol
LogP3.95
Rot. Bonds5

About 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 94089695) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
PubChem CID94089695
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C)cc2C)ccc1C
InChIInChI=1S/C24H30N4O3/c1-15-7-10-21(17(3)12-15)27-24(25-14-20-6-5-11-31-20)28-23(30)19-9-8-16(2)22(13-19)26-18(4)29/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,29)(H2,25,27,28,30)/t20-/m0/s1
InChIKeyUKZWAIYYALGKML-FQEVSTJZSA-N
XLogP3.95
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
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

3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
3-acetamido-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94089964
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089702
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
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (CID 94089695) is 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is CC(=O)Nc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc(C)cc2C)ccc1C.
What is the InChIKey of 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is UKZWAIYYALGKML-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-15-7-10-21(17(3)12-15)27-24(25-14-20-6-5-11-31-20)28-23(30)19-9-8-16(2)22(13-19)26-18(4)29/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,29)(H2,25,27,28,30)/t20-/m0/s1.
What are the key properties of 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 94089695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).