N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide

C20H26FIN4O — CID 111231054

IUPACN-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(25-15-16-9-11-18(21)12-10-16)24-14-6-13-23-19(26)17-7-4-3-5-8-17;/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCOVGGLUCGFZZRC-UHFFFAOYSA-N
MW484.36 g/mol
LogP3.32
Rot. Bonds8

About N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111231054) has the molecular formula C20H26FIN4O and a molecular weight of 484.36 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111231054
Molecular FormulaC20H26FIN4O
Molecular Weight484.36 g/mol
Exact Mass484.11
IUPAC NameN-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H25FN4O.HI/c1-2-22-20(25-15-16-9-11-18(21)12-10-16)24-14-6-13-23-19(26)17-7-4-3-5-8-17;/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyCOVGGLUCGFZZRC-UHFFFAOYSA-N
XLogP3.32
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
N-ethyl-4-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111363002
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111232651
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111231110
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111231054) is N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is COVGGLUCGFZZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O.HI/c1-2-22-20(25-15-16-9-11-18(21)12-10-16)24-14-6-13-23-19(26)17-7-4-3-5-8-17;/h3-5,7-12H,2,6,13-15H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111231054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).