methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

C18H21FN4O2 — CID 111231923

IUPACmethyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H21FN4O2/c1-20-17(21-11-13-3-7-15(19)8-4-13)22-12-14-5-9-16(10-6-14)23-18(24)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyZBUXRBVLQXOTOC-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.87
Rot. Bonds5

About methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (PubChem CID 111231923) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
PubChem CID111231923
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Namemethyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(NC(=O)OC)cc1
InChIInChI=1S/C18H21FN4O2/c1-20-17(21-11-13-3-7-15(19)8-4-13)22-12-14-5-9-16(10-6-14)23-18(24)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22)
InChIKeyZBUXRBVLQXOTOC-UHFFFAOYSA-N
XLogP2.87
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.87
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

methyl N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111216495
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
methyl N-[4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111376149
methyl N-[4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111610968
methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111690691
methyl N-[4-[[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111681647
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
methyl N-[4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111203699
methyl N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 109430769
methyl N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111342240
methyl N-[4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111692154

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate (CID 111231923) is methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is C/N=C(\NCc1ccc(F)cc1)NCc1ccc(NC(=O)OC)cc1.
What is the InChIKey of methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
The InChIKey is ZBUXRBVLQXOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-20-17(21-11-13-3-7-15(19)8-4-13)22-12-14-5-9-16(10-6-14)23-18(24)25-2/h3-10H,11-12H2,1-2H3,(H,23,24)(H2,20,21,22).
What are the key properties of methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate has a molecular weight of 344.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111231923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).