tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C18H29FN4O2 — CID 111396127

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29FN4O2/c1-5-20-16(21-10-9-14-7-6-8-15(19)13-14)22-11-12-23-17(24)25-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyIEHNFNYPLYGKFV-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.45
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111396127) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111396127
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29FN4O2/c1-5-20-16(21-10-9-14-7-6-8-15(19)13-14)22-11-12-23-17(24)25-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyIEHNFNYPLYGKFV-UHFFFAOYSA-N
XLogP2.45
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.45
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

N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883681
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884522
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
tert-butyl N-[2-amino-4-(3-fluorophenyl)-2-methylbutyl]carbamate
CID 84730991

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 111396127) is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCc1cccc(F)c1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is IEHNFNYPLYGKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-5-20-16(21-10-9-14-7-6-8-15(19)13-14)22-11-12-23-17(24)25-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 352.45 g/mol, XLogP of 2.45, 7 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-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111396127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).