N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide

C19H19BrFN3O2 — CID 94089526

IUPACN-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\C[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFN3O2/c20-14-5-9-16(10-6-14)23-19(22-12-17-2-1-11-26-17)24-18(25)13-3-7-15(21)8-4-13/h3-10,17H,1-2,11-12H2,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyKRWVAUYWWKFZRT-QGZVFWFLSA-N
MW420.28 g/mol
LogP3.97
Rot. Bonds4

About N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide

N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 94089526) has the molecular formula C19H19BrFN3O2 and a molecular weight of 420.28 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
PubChem CID94089526
Molecular FormulaC19H19BrFN3O2
Molecular Weight420.28 g/mol
Exact Mass419.06
IUPAC NameN-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\C[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19BrFN3O2/c20-14-5-9-16(10-6-14)23-19(22-12-17-2-1-11-26-17)24-18(25)13-3-7-15(21)8-4-13/h3-10,17H,1-2,11-12H2,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyKRWVAUYWWKFZRT-QGZVFWFLSA-N
XLogP3.97
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 53.97
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-(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
4-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089852
N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819863
N-[N-(3,4-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-fluorobenzamide
CID 50817583
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
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]-4-fluorobenzamide
CID 94090306
N-[N-(4-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3-methylbenzamide
CID 94090225
4-acetamido-N-[N-(4-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089760
4-chloro-N-[N-(4-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817284
3-(dimethylamino)-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820331

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide (CID 94089526) is N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide is O=C(N/C(=N\C[C@H]1CCCO1)Nc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is KRWVAUYWWKFZRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19BrFN3O2/c20-14-5-9-16(10-6-14)23-19(22-12-17-2-1-11-26-17)24-18(25)13-3-7-15(21)8-4-13/h3-10,17H,1-2,11-12H2,(H2,22,23,24,25)/t17-/m1/s1.
What are the key properties of N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide?
N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 420.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 94089526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).