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

C23H27N3O5 — CID 94090383

IUPACN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27N3O5/c1-2-28-18-8-5-16(6-9-18)22(27)26-23(24-15-19-4-3-11-29-19)25-17-7-10-20-21(14-17)31-13-12-30-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyVEOXOOMWVDQVRD-IBGZPJMESA-N
MW425.49 g/mol
LogP3.23
Rot. Bonds6

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

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (PubChem CID 94090383) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
PubChem CID94090383
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C23H27N3O5/c1-2-28-18-8-5-16(6-9-18)22(27)26-23(24-15-19-4-3-11-29-19)25-17-7-10-20-21(14-17)31-13-12-30-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyVEOXOOMWVDQVRD-IBGZPJMESA-N
XLogP3.23
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820303
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
methyl 4-[[N-(1,3-benzodioxol-5-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]carbamoyl]benzoate
CID 94090458
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089867
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide (CID 94090383) is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
The InChIKey is VEOXOOMWVDQVRD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O5/c1-2-28-18-8-5-16(6-9-18)22(27)26-23(24-15-19-4-3-11-29-19)25-17-7-10-20-21(14-17)31-13-12-30-20/h5-10,14,19H,2-4,11-13,15H2,1H3,(H2,24,25,26,27)/t19-/m0/s1.
What are the key properties of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide?
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide has a molecular weight of 425.49 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide is sourced from PubChem (CID 94090383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).