3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

C22H24N4O5 — CID 50820214

IUPAC3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H24N4O5/c1-14(27)24-16-5-2-4-15(10-16)21(28)26-22(23-12-18-6-3-9-29-18)25-17-7-8-19-20(11-17)31-13-30-19/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,24,27)(H2,23,25,26,28)
InChIKeyVMPFBWRIDAYCTC-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.75
Rot. Bonds5

About 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50820214) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID50820214
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H24N4O5/c1-14(27)24-16-5-2-4-15(10-16)21(28)26-22(23-12-18-6-3-9-29-18)25-17-7-8-19-20(11-17)31-13-30-19/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,24,27)(H2,23,25,26,28)
InChIKeyVMPFBWRIDAYCTC-UHFFFAOYSA-N
XLogP2.75
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50820263
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
N-[N-(3-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089554
methyl 4-[[N-(1,3-benzodioxol-5-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]carbamoyl]benzoate
CID 94090458
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
N-[N-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090068
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089845
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (CID 50820214) is 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is CC(=O)Nc1cccc(C(=O)N/C(=N\CC2CCCO2)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is VMPFBWRIDAYCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14(27)24-16-5-2-4-15(10-16)21(28)26-22(23-12-18-6-3-9-29-18)25-17-7-8-19-20(11-17)31-13-30-19/h2,4-5,7-8,10-11,18H,3,6,9,12-13H2,1H3,(H,24,27)(H2,23,25,26,28).
What are the key properties of 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 424.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[N-(1,3-benzodioxol-5-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50820214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).