3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C23H30N4O2 — CID 94089702

IUPAC3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1ccc(C)c(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(N(C)C)c2)c1
InChIInChI=1S/C23H30N4O2/c1-16-10-11-17(2)21(13-16)25-23(24-15-20-9-6-12-29-20)26-22(28)18-7-5-8-19(14-18)27(3)4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3,(H2,24,25,26,28)/t20-/m1/s1
InChIKeyLZLATTJQSZIGRG-HXUWFJFHSA-N
MW394.52 g/mol
LogP3.75
Rot. Bonds5

About 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089702) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089702
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCc1ccc(C)c(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(N(C)C)c2)c1
InChIInChI=1S/C23H30N4O2/c1-16-10-11-17(2)21(13-16)25-23(24-15-20-9-6-12-29-20)26-22(28)18-7-5-8-19(14-18)27(3)4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3,(H2,24,25,26,28)/t20-/m1/s1
InChIKeyLZLATTJQSZIGRG-HXUWFJFHSA-N
XLogP3.75
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.75
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

3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820331
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
3-acetamido-N-[N-(2,4-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94089695
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
N-[N-(2-ethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50820105
3-acetamido-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94089964
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089702) is 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is Cc1ccc(C)c(N/C(=N/C[C@H]2CCCO2)NC(=O)c2cccc(N(C)C)c2)c1.
What is the InChIKey of 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is LZLATTJQSZIGRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-10-11-17(2)21(13-16)25-23(24-15-20-9-6-12-29-20)26-22(28)18-7-5-8-19(14-18)27(3)4/h5,7-8,10-11,13-14,20H,6,9,12,15H2,1-4H3,(H2,24,25,26,28)/t20-/m1/s1.
What are the key properties of 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[N-(2,5-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).