N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

C23H31FIN5O2 — CID 111872956

IUPACN-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C23H30FN5O2.HI/c1-5-25-23(28-15-17-7-10-18(11-8-17)22(31)29(3)4)27-13-12-26-21(30)19-9-6-16(2)20(24)14-19;/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,30)(H2,25,27,28);1H
InChIKeyUWWYWRBVQVCRCA-UHFFFAOYSA-N
MW555.44 g/mol
LogP2.94
Rot. Bonds8

About N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide

N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (PubChem CID 111872956) has the molecular formula C23H31FIN5O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
PubChem CID111872956
Molecular FormulaC23H31FIN5O2
Molecular Weight555.44 g/mol
Exact Mass555.15
IUPAC NameN-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCNC(=O)c1ccc(C)c(F)c1.I
InChIInChI=1S/C23H30FN5O2.HI/c1-5-25-23(28-15-17-7-10-18(11-8-17)22(31)29(3)4)27-13-12-26-21(30)19-9-6-16(2)20(24)14-19;/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,30)(H2,25,27,28);1H
InChIKeyUWWYWRBVQVCRCA-UHFFFAOYSA-N
XLogP2.94
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.44
LogP ≤ 52.94
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
4-[[[[2-(2,2-dimethylpropanoylamino)ethylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873427
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111707862
N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111952156
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111845111
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111594321
4-[[[ethylamino-[[2-(ethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873406
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
4-[[[[3-(4-chlorophenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874461

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide (CID 111872956) is N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCCNC(=O)c1ccc(C)c(F)c1.I.
What is the InChIKey of N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
The InChIKey is UWWYWRBVQVCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2.HI/c1-5-25-23(28-15-17-7-10-18(11-8-17)22(31)29(3)4)27-13-12-26-21(30)19-9-6-16(2)20(24)14-19;/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,30)(H2,25,27,28);1H.
What are the key properties of N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide?
N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide has a molecular weight of 555.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide is sourced from PubChem (CID 111872956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).