N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide

C20H20ClF2N3O2 — CID 50817585

IUPACN-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCc1c(Cl)cccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O2/c1-12-15(21)5-2-6-18(12)25-20(24-11-14-4-3-9-28-14)26-19(27)13-7-8-16(22)17(23)10-13/h2,5-8,10,14H,3-4,9,11H2,1H3,(H2,24,25,26,27)
InChIKeyQZSCZTXUOCFFOA-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.30
Rot. Bonds4

About N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 50817585) has the molecular formula C20H20ClF2N3O2 and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID50817585
Molecular FormulaC20H20ClF2N3O2
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC NameN-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCc1c(Cl)cccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H20ClF2N3O2/c1-12-15(21)5-2-6-18(12)25-20(24-11-14-4-3-9-28-14)26-19(27)13-7-8-16(22)17(23)10-13/h2,5-8,10,14H,3-4,9,11H2,1H3,(H2,24,25,26,27)
InChIKeyQZSCZTXUOCFFOA-UHFFFAOYSA-N
XLogP4.30
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.30
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

N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089664
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94089678
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 94090395
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141
N-[N-(2-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94089975
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089634
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide (CID 50817585) is N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide is Cc1c(Cl)cccc1N/C(=N/CC1CCCO1)NC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is QZSCZTXUOCFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2/c1-12-15(21)5-2-6-18(12)25-20(24-11-14-4-3-9-28-14)26-19(27)13-7-8-16(22)17(23)10-13/h2,5-8,10,14H,3-4,9,11H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 407.85 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 50817585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).