2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

C19H31BrN4O3 — CID 111009969

IUPAC2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H31BrN4O3/c1-7-21-19(23(4)13-17(25)24(8-2)9-3)22-12-14-10-15(20)18(27-6)16(11-14)26-5/h10-11H,7-9,12-13H2,1-6H3,(H,21,22)
InChIKeyLFLUVVBJCLUUSJ-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.73
Rot. Bonds9

About 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide

2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (PubChem CID 111009969) has the molecular formula C19H31BrN4O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
PubChem CID111009969
Molecular FormulaC19H31BrN4O3
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Name2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
SMILESCCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N(C)CC(=O)N(CC)CC
InChIInChI=1S/C19H31BrN4O3/c1-7-21-19(23(4)13-17(25)24(8-2)9-3)22-12-14-10-15(20)18(27-6)16(11-14)26-5/h10-11H,7-9,12-13H2,1-6H3,(H,21,22)
InChIKeyLFLUVVBJCLUUSJ-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

N,N-diethyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009895
N,N-diethyl-2-[[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010348
N,N-diethyl-2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111010475
N,N-diethyl-2-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]-methylamino]acetamide
CID 111009265
2-[[N'-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111009309
2-[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010494
2-[[N'-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010021
N-[3-[[[[[2-(diethylamino)-2-oxoethyl]-methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111009653
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111306643
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
2-[[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111983673

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide (CID 111009969) is 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is CCN/C(=N\Cc1cc(Br)c(OC)c(OC)c1)N(C)CC(=O)N(CC)CC.
What is the InChIKey of 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
The InChIKey is LFLUVVBJCLUUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3/c1-7-21-19(23(4)13-17(25)24(8-2)9-3)22-12-14-10-15(20)18(27-6)16(11-14)26-5/h10-11H,7-9,12-13H2,1-6H3,(H,21,22).
What are the key properties of 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide?
2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide has a molecular weight of 443.39 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 111009969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).