N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C20H26BrIN4O2 — CID 111572624

IUPACN-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-2-22-19(24-11-10-23-18(26)17-7-4-12-27-17)25-14-20(8-9-20)15-5-3-6-16(21)13-15;/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOKJHNMVVVUBOKV-UHFFFAOYSA-N
MW561.26 g/mol
LogP3.68
Rot. Bonds8

About N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111572624) has the molecular formula C20H26BrIN4O2 and a molecular weight of 561.26 g/mol. Its IUPAC name is N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111572624
Molecular FormulaC20H26BrIN4O2
Molecular Weight561.26 g/mol
Exact Mass560.03
IUPAC NameN-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C20H25BrN4O2.HI/c1-2-22-19(24-11-10-23-18(26)17-7-4-12-27-17)25-14-20(8-9-20)15-5-3-6-16(21)13-15;/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyOKJHNMVVVUBOKV-UHFFFAOYSA-N
XLogP3.68
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.26
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide 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

N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
N-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109468667
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111572863
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109393191
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393192
N-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111867575
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111572624) is N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is OKJHNMVVVUBOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2.HI/c1-2-22-19(24-11-10-23-18(26)17-7-4-12-27-17)25-14-20(8-9-20)15-5-3-6-16(21)13-15;/h3-7,12-13H,2,8-11,14H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 561.26 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111572624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).