3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C18H23BrN4OS — CID 111670382

IUPAC3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cc(Br)cs1
InChIInChI=1S/C18H23BrN4OS/c1-20-18(22-11-16-10-15(19)12-25-16)21-8-7-13-5-4-6-14(9-13)17(24)23(2)3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,21,22)
InChIKeyKZZMUORIKJQDEG-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.12
Rot. Bonds6

About 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670382) has the molecular formula C18H23BrN4OS and a molecular weight of 423.38 g/mol. Its IUPAC name is 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670382
Molecular FormulaC18H23BrN4OS
Molecular Weight423.38 g/mol
Exact Mass422.08
IUPAC Name3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cc(Br)cs1
InChIInChI=1S/C18H23BrN4OS/c1-20-18(22-11-16-10-15(19)12-25-16)21-8-7-13-5-4-6-14(9-13)17(24)23(2)3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,21,22)
InChIKeyKZZMUORIKJQDEG-UHFFFAOYSA-N
XLogP3.12
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.12
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'}

Analyze 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
4-[[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872798
N,N-dimethyl-3-[2-[[N'-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668971
N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668850
N,N-dimethyl-3-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668260
3-[2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669914
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[2-[[N-[[4-(diethylaminomethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670571
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670382) is 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCc1cc(Br)cs1.
What is the InChIKey of 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is KZZMUORIKJQDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4OS/c1-20-18(22-11-16-10-15(19)12-25-16)21-8-7-13-5-4-6-14(9-13)17(24)23(2)3/h4-6,9-10,12H,7-8,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 423.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).