2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C18H24BrN5O2 — CID 111754043

IUPAC2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1nc(CN/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)oc1C
InChIInChI=1S/C18H24BrN5O2/c1-12-13(2)26-16(23-12)10-21-18(22-11-17(25)24(3)4)20-9-14-5-7-15(19)8-6-14/h5-8H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyFEFRLIZPNMNXCA-UHFFFAOYSA-N
MW422.33 g/mol
LogP2.38
Rot. Bonds6

About 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111754043) has the molecular formula C18H24BrN5O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111754043
Molecular FormulaC18H24BrN5O2
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCc1nc(CN/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)oc1C
InChIInChI=1S/C18H24BrN5O2/c1-12-13(2)26-16(23-12)10-21-18(22-11-17(25)24(3)4)20-9-14-5-7-15(19)8-6-14/h5-8H,9-11H2,1-4H3,(H2,20,21,22)
InChIKeyFEFRLIZPNMNXCA-UHFFFAOYSA-N
XLogP2.38
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N'-benzyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111366149
4-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873107
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109429918
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethylguanidine
CID 109428843
2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754049
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
2-benzyl-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110952217
2-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109432520
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109428683
2-[[N'-[(4-bromophenyl)methyl]-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977607

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111754043) is 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is Cc1nc(CN/C(=N/Cc2ccc(Br)cc2)NCC(=O)N(C)C)oc1C.
What is the InChIKey of 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is FEFRLIZPNMNXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-12-13(2)26-16(23-12)10-21-18(22-11-17(25)24(3)4)20-9-14-5-7-15(19)8-6-14/h5-8H,9-11H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 422.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-bromophenyl)methyl]-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111754043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).