N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C18H29FN4O2 — CID 111607725

IUPACN-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(C)(C)OC)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O2/c1-5-20-17(23-13-18(2,3)25-4)22-10-9-21-16(24)12-14-7-6-8-15(19)11-14/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,21,24)(H2,20,22,23)
InChIKeyXBUSVEMEGADLFG-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.46
Rot. Bonds9

About N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111607725) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111607725
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC NameN-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(C)(C)OC)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C18H29FN4O2/c1-5-20-17(23-13-18(2,3)25-4)22-10-9-21-16(24)12-14-7-6-8-15(19)11-14/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,21,24)(H2,20,22,23)
InChIKeyXBUSVEMEGADLFG-UHFFFAOYSA-N
XLogP1.46
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.46
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'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110978087
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111361370
N-[2-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111854211
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111556581
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127
N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111614525
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109493733
N-[2-[[ethylamino-(propan-2-ylamino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111125636
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-methylpropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111625271

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111607725) is N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCN/C(=N\CC(C)(C)OC)NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is XBUSVEMEGADLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-5-20-17(23-13-18(2,3)25-4)22-10-9-21-16(24)12-14-7-6-8-15(19)11-14/h6-8,11H,5,9-10,12-13H2,1-4H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 352.45 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111607725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).