1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

C23H32FN5O — CID 111624696

IUPAC1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C23H32FN5O/c1-16(2)28-22(30)29-20-11-9-17(10-12-20)14-26-21(25-5)27-15-23(3,4)18-7-6-8-19(24)13-18/h6-13,16H,14-15H2,1-5H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyIINIUVVBDBFFOQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.00
Rot. Bonds7

About 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111624696) has the molecular formula C23H32FN5O and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111624696
Molecular FormulaC23H32FN5O
Molecular Weight413.54 g/mol
Exact Mass413.26
IUPAC Name1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)(C)c1cccc(F)c1
InChIInChI=1S/C23H32FN5O/c1-16(2)28-22(30)29-20-11-9-17(10-12-20)14-26-21(25-5)27-15-23(3,4)18-7-6-8-19(24)13-18/h6-13,16H,14-15H2,1-5H3,(H2,25,26,27)(H2,28,29,30)
InChIKeyIINIUVVBDBFFOQ-UHFFFAOYSA-N
XLogP4.00
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
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

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111791863
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111625615
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111624820
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
1-[4-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111876676
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111295988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111624696) is 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is C/N=C(/NCc1ccc(NC(=O)NC(C)C)cc1)NCC(C)(C)c1cccc(F)c1.
What is the InChIKey of 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is IINIUVVBDBFFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O/c1-16(2)28-22(30)29-20-11-9-17(10-12-20)14-26-21(25-5)27-15-23(3,4)18-7-6-8-19(24)13-18/h6-13,16H,14-15H2,1-5H3,(H2,25,26,27)(H2,28,29,30).
What are the key properties of 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 413.54 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111624696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).