1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C20H31BrN4O2 — CID 111569773

IUPAC1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H31BrN4O2/c1-5-22-19(23-13-15-12-16(21)8-9-17(15)27-4)24-14-20(10-6-7-11-20)18(26)25(2)3/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeySLOCJHQAEDPWIC-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.16
Rot. Bonds7

About 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111569773) has the molecular formula C20H31BrN4O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111569773
Molecular FormulaC20H31BrN4O2
Molecular Weight439.40 g/mol
Exact Mass438.16
IUPAC Name1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\Cc1cc(Br)ccc1OC)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H31BrN4O2/c1-5-22-19(23-13-15-12-16(21)8-9-17(15)27-4)24-14-20(10-6-7-11-20)18(26)25(2)3/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeySLOCJHQAEDPWIC-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.16
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 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide 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

1-[[[N'-[(2,3-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570098
1-[[[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571042
1-[[[N'-[[3-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570491
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940871
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine
CID 110965724
2-[(5-bromo-2-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988569
1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572041
1-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571288
1-[[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572151
1-[[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569687
1-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572011
1-[[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572150

Frequently Asked Questions

What is the IUPAC name of 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111569773) is 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\Cc1cc(Br)ccc1OC)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is SLOCJHQAEDPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4O2/c1-5-22-19(23-13-15-12-16(21)8-9-17(15)27-4)24-14-20(10-6-7-11-20)18(26)25(2)3/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111569773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).