N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H25FN4O — CID 111844531

IUPACN-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H25FN4O/c1-4-23-19(26)17-9-7-15(8-10-17)12-24-20(22-3)25-13-16-6-5-14(2)18(21)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyMKPZLTGGRGFQSC-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.75
Rot. Bonds6

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

N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111844531) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111844531
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC NameN-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H25FN4O/c1-4-23-19(26)17-9-7-15(8-10-17)12-24-20(22-3)25-13-16-6-5-14(2)18(21)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyMKPZLTGGRGFQSC-UHFFFAOYSA-N
XLogP2.75
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
3-fluoro-N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methylbenzamide
CID 111231617
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
4-N-[(3-fluoro-4-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 34486663

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111844531) is N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)c(F)c2)cc1.
What is the InChIKey of N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is MKPZLTGGRGFQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-4-23-19(26)17-9-7-15(8-10-17)12-24-20(22-3)25-13-16-6-5-14(2)18(21)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 356.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111844531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).