4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

C20H22ClN3O2 — CID 50817284

IUPAC4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O2/c1-14-4-10-17(11-5-14)23-20(22-13-18-3-2-12-26-18)24-19(25)15-6-8-16(21)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyXSETWEVSXLBPHQ-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.03
Rot. Bonds4

About 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide

4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50817284) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
PubChem CID50817284
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
SMILESCc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O2/c1-14-4-10-17(11-5-14)23-20(22-13-18-3-2-12-26-18)24-19(25)15-6-8-16(21)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,25)
InChIKeyXSETWEVSXLBPHQ-UHFFFAOYSA-N
XLogP4.03
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820303
N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089754
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide (CID 50817284) is 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is Cc1ccc(N/C(=N/CC2CCCO2)NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is XSETWEVSXLBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-4-10-17(11-5-14)23-20(22-13-18-3-2-12-26-18)24-19(25)15-6-8-16(21)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide?
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 371.87 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50817284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).