N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

C23H31FN4O — CID 111846457

IUPACN,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C23H31FN4O/c1-5-25-23(27-16-19-9-8-17(4)21(24)14-19)26-15-18-10-12-20(13-11-18)22(29)28(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H2,25,26,27)
InChIKeyVEQHAOYNNNHPLP-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.87
Rot. Bonds8

About N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide

N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111846457) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111846457
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC NameN,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C23H31FN4O/c1-5-25-23(27-16-19-9-8-17(4)21(24)14-19)26-15-18-10-12-20(13-11-18)22(29)28(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H2,25,26,27)
InChIKeyVEQHAOYNNNHPLP-UHFFFAOYSA-N
XLogP3.87
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
4-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111131702
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
N,N-diethyl-4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264794
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111872956

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111846457) is N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is VEQHAOYNNNHPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-5-25-23(27-16-19-9-8-17(4)21(24)14-19)26-15-18-10-12-20(13-11-18)22(29)28(6-2)7-3/h8-14H,5-7,15-16H2,1-4H3,(H2,25,26,27).
What are the key properties of N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111846457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).