2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H25BrN4O2 — CID 111753726

IUPAC2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN4O2/c1-25(2)19(26)14-24-20(22-12-15-7-9-17(21)10-8-15)23-13-16-5-4-6-18(11-16)27-3/h4-11H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyBPQZHODJKPEZAT-UHFFFAOYSA-N
MW433.35 g/mol
LogP2.78
Rot. Bonds7

About 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111753726) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111753726
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Name2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C20H25BrN4O2/c1-25(2)19(26)14-24-20(22-12-15-7-9-17(21)10-8-15)23-13-16-5-4-6-18(11-16)27-3/h4-11H,12-14H2,1-3H3,(H2,22,23,24)
InChIKeyBPQZHODJKPEZAT-UHFFFAOYSA-N
XLogP2.78
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 52.78
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

2-[[N'-[(3-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769992
2-[[N'-[(3-methoxyphenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111770013
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
2-[[N-benzyl-N'-[(3-fluoro-5-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035128
2-[[N-[(4-bromophenyl)methyl]-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111754049
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111251369
2-[[N-cyclohexyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251368
2-[[N-[(4-bromophenyl)methyl]-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111754030
2-[[N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364411
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate
CID 111162427
methyl 4-[[[N'-benzyl-N-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162426
2-[[N-ethyl-N'-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365171

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111753726) is 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is COc1cccc(C/N=C(\NCC(=O)N(C)C)NCc2ccc(Br)cc2)c1.
What is the InChIKey of 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is BPQZHODJKPEZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-25(2)19(26)14-24-20(22-12-15-7-9-17(21)10-8-15)23-13-16-5-4-6-18(11-16)27-3/h4-11H,12-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 433.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(4-bromophenyl)methyl]-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111753726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).