N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

C22H25N3O4 — CID 94090358

IUPACN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O4/c1-15-4-2-5-16(12-15)21(26)25-22(23-14-18-6-3-9-27-18)24-17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyGNQRIHFJMBNYHL-GOSISDBHSA-N
MW395.46 g/mol
LogP3.14
Rot. Bonds4

About N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (PubChem CID 94090358) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
PubChem CID94090358
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H25N3O4/c1-15-4-2-5-16(12-15)21(26)25-22(23-14-18-6-3-9-27-18)24-17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H2,23,24,25,26)/t18-/m1/s1
InChIKeyGNQRIHFJMBNYHL-GOSISDBHSA-N
XLogP3.14
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 ≤ 53.14
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'}

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Related Compounds

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820214
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
4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820303
3-methyl-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817470
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94090383
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide (CID 94090358) is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
The InChIKey is GNQRIHFJMBNYHL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-4-2-5-16(12-15)21(26)25-22(23-14-18-6-3-9-27-18)24-17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11,14H2,1H3,(H2,23,24,25,26)/t18-/m1/s1.
What are the key properties of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide?
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 94090358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).