methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate

C20H25FN4O2 — CID 111847121

IUPACmethyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C20H25FN4O2/c1-4-22-19(24-13-16-6-5-14(2)18(21)11-16)23-12-15-7-9-17(10-8-15)25-20(26)27-3/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyFBXFXKWQABLSKL-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.57
Rot. Bonds6

About methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 111847121) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID111847121
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Namemethyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C20H25FN4O2/c1-4-22-19(24-13-16-6-5-14(2)18(21)11-16)23-12-15-7-9-17(10-8-15)25-20(26)27-3/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyFBXFXKWQABLSKL-UHFFFAOYSA-N
XLogP3.57
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111846594
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
methyl N-[4-[[[[(2,4-dimethylphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111938714
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
methyl N-[4-[[[ethylamino-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111890250
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate (CID 111847121) is methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is FBXFXKWQABLSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-4-22-19(24-13-16-6-5-14(2)18(21)11-16)23-12-15-7-9-17(10-8-15)25-20(26)27-3/h5-11H,4,12-13H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 372.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111847121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).