tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C16H25FN4O2 — CID 111233545

IUPACtert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(F)cc1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-10-9-19-14(18-4)21-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyKXYPAUYBXVAIPA-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111233545) has the molecular formula C16H25FN4O2 and a molecular weight of 324.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111233545
Molecular FormulaC16H25FN4O2
Molecular Weight324.40 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(F)cc1
InChIInChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-10-9-19-14(18-4)21-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,20,22)(H2,18,19,21)
InChIKeyKXYPAUYBXVAIPA-UHFFFAOYSA-N
XLogP2.02
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
tert-butyl N-[3-[[N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887353
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
methyl N-[4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate
CID 111231923
tert-butyl N-[2-[[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883570
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111233545) is tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is KXYPAUYBXVAIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O2/c1-16(2,3)23-15(22)20-10-9-19-14(18-4)21-11-12-5-7-13(17)8-6-12/h5-8H,9-11H2,1-4H3,(H,20,22)(H2,18,19,21).
What are the key properties of tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 324.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111233545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).