N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

C21H23N3O4 — CID 94089754

IUPACN-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(22-12-17-3-2-10-26-17)24-20(25)15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyZCCZRCUSLNOURR-QGZVFWFLSA-N
MW381.43 g/mol
LogP3.10
Rot. Bonds4

About N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide

N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 94089754) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID94089754
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(22-12-17-3-2-10-26-17)24-20(25)15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyZCCZRCUSLNOURR-QGZVFWFLSA-N
XLogP3.10
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.10
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-(3,5-dimethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090068
N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089845
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94090301
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-(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
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090358
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide (CID 94089754) is N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(N/C(=N/C[C@H]2CCCO2)NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZCCZRCUSLNOURR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-4-7-16(8-5-14)23-21(22-12-17-3-2-10-26-17)24-20(25)15-6-9-18-19(11-15)28-13-27-18/h4-9,11,17H,2-3,10,12-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide?
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 94089754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).