N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

C20H21ClFN3O2 — CID 94090141

IUPACN-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H21ClFN3O2/c1-13-4-6-14(7-5-13)19(26)25-20(23-12-16-3-2-10-27-16)24-15-8-9-18(22)17(21)11-15/h4-9,11,16H,2-3,10,12H2,1H3,(H2,23,24,25,26)/t16-/m1/s1
InChIKeyGCNDLAORNIHPNW-MRXNPFEDSA-N
MW389.86 g/mol
LogP4.16
Rot. Bonds4

About N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide

N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (PubChem CID 94090141) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
PubChem CID94090141
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC NameN-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C20H21ClFN3O2/c1-13-4-6-14(7-5-13)19(26)25-20(23-12-16-3-2-10-27-16)24-15-8-9-18(22)17(21)11-15/h4-9,11,16H,2-3,10,12H2,1H3,(H2,23,24,25,26)/t16-/m1/s1
InChIKeyGCNDLAORNIHPNW-MRXNPFEDSA-N
XLogP4.16
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.16
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-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
4-methyl-N-[N-(4-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089774
N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090234
N-[N-(4-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090436
4-chloro-N-[N-(4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090213
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
4-chloro-N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820303
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
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The IUPAC name of N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide (CID 94090141) is N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide.
What is the SMILES notation for N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The canonical SMILES for N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=N\C[C@H]2CCCO2)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
The InChIKey is GCNDLAORNIHPNW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-13-4-6-14(7-5-13)19(26)25-20(23-12-16-3-2-10-27-16)24-15-8-9-18(22)17(21)11-15/h4-9,11,16H,2-3,10,12H2,1H3,(H2,23,24,25,26)/t16-/m1/s1.
What are the key properties of N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide?
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide has a molecular weight of 389.86 g/mol, XLogP of 4.16, 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-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide is sourced from PubChem (CID 94090141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).