N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

C24H33FN4O3 — CID 109493571

IUPACN-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C24H33FN4O3/c1-4-26-24(28-14-13-27-23(31)15-18-5-9-20(25)10-6-18)29-16-22(30)19-7-11-21(12-8-19)32-17(2)3/h5-12,17,22,30H,4,13-16H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyANNZFVZDXWNBMG-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.56
Rot. Bonds11

About N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 109493571) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
PubChem CID109493571
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC NameN-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C24H33FN4O3/c1-4-26-24(28-14-13-27-23(31)15-18-5-9-20(25)10-6-18)29-16-22(30)19-7-11-21(12-8-19)32-17(2)3/h5-12,17,22,30H,4,13-16H2,1-3H3,(H,27,31)(H2,26,28,29)
InChIKeyANNZFVZDXWNBMG-UHFFFAOYSA-N
XLogP2.56
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109493733
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
2-chloro-N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 109493747
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109494318
N-benzyl-3-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 109493408
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
methyl 6-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 109493588
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 109493932
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 109493831
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 109493571) is N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ANNZFVZDXWNBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-4-26-24(28-14-13-27-23(31)15-18-5-9-20(25)10-6-18)29-16-22(30)19-7-11-21(12-8-19)32-17(2)3/h5-12,17,22,30H,4,13-16H2,1-3H3,(H,27,31)(H2,26,28,29).
What are the key properties of N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 444.55 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 109493571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).