N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide

C19H18BrF2N3O2 — CID 94090395

IUPACN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\C[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18BrF2N3O2/c20-13-3-1-4-14(10-13)24-19(23-11-15-5-2-8-27-15)25-18(26)12-6-7-16(21)17(22)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyFIWAQVMFCRSHSJ-HNNXBMFYSA-N
MW438.27 g/mol
LogP4.10
Rot. Bonds4

About N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide

N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 94090395) has the molecular formula C19H18BrF2N3O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID94090395
Molecular FormulaC19H18BrF2N3O2
Molecular Weight438.27 g/mol
Exact Mass437.06
IUPAC NameN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
SMILESO=C(N/C(=N\C[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H18BrF2N3O2/c20-13-3-1-4-14(10-13)24-19(23-11-15-5-2-8-27-15)25-18(26)12-6-7-16(21)17(22)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyFIWAQVMFCRSHSJ-HNNXBMFYSA-N
XLogP4.10
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.10
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-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090415
N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089526
N-[N-(3-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 50817585
N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 94089806
4-acetamido-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089816
3-fluoro-N-[N'-[[(2R)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090482
3-fluoro-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 94090481
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
N-[N-(3,5-difluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50819996
N-[N-(3-chloro-4-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090141

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide (CID 94090395) is N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide is O=C(N/C(=N\C[C@@H]1CCCO1)Nc1cccc(Br)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is FIWAQVMFCRSHSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18BrF2N3O2/c20-13-3-1-4-14(10-13)24-19(23-11-15-5-2-8-27-15)25-18(26)12-6-7-16(21)17(22)9-12/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 438.27 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 94090395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).