N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C22H25N3O4 — CID 94090068

IUPACN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H25N3O4/c1-14-8-15(2)10-17(9-14)24-22(23-12-18-4-3-7-27-18)25-21(26)16-5-6-19-20(11-16)29-13-28-19/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyVMPMOIAIDFUVIT-SFHVURJKSA-N
MW395.46 g/mol
LogP3.41
Rot. Bonds4

About N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 94090068) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID94090068
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H25N3O4/c1-14-8-15(2)10-17(9-14)24-22(23-12-18-4-3-7-27-18)25-21(26)16-5-6-19-20(11-16)29-13-28-19/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,25,26)/t18-/m0/s1
InChIKeyVMPMOIAIDFUVIT-SFHVURJKSA-N
XLogP3.41
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide 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

N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089845
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090082
N-[N-(3-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089554
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50820263
methyl 4-[[N-(1,3-benzodioxol-5-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]carbamoyl]benzoate
CID 94090458
3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820214
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 94090068) is N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(C)cc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is VMPMOIAIDFUVIT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-14-8-15(2)10-17(9-14)24-22(23-12-18-4-3-7-27-18)25-21(26)16-5-6-19-20(11-16)29-13-28-19/h5-6,8-11,18H,3-4,7,12-13H2,1-2H3,(H2,23,24,25,26)/t18-/m0/s1.
What are the key properties of N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 94090068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).