3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C22H35FN4O3 — CID 111995063

IUPAC3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C22H35FN4O3/c1-4-24-22(25-13-19(28)14-30-20-10-8-17(23)9-11-20)27-18-7-5-6-16(12-18)21(29)26-15(2)3/h8-11,15-16,18-19,28H,4-7,12-14H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyANQJFQGFNPFYCF-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.20
Rot. Bonds9

About 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 111995063) has the molecular formula C22H35FN4O3 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID111995063
Molecular FormulaC22H35FN4O3
Molecular Weight422.55 g/mol
Exact Mass422.27
IUPAC Name3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(C(=O)NC(C)C)C1
InChIInChI=1S/C22H35FN4O3/c1-4-24-22(25-13-19(28)14-30-20-10-8-17(23)9-11-20)27-18-7-5-6-16(12-18)21(29)26-15(2)3/h8-11,15-16,18-19,28H,4-7,12-14H2,1-3H3,(H,26,29)(H2,24,25,27)
InChIKeyANQJFQGFNPFYCF-UHFFFAOYSA-N
XLogP2.20
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111262830
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]guanidine;hydroiodide
CID 111994686
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
3-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111993519

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 111995063) is 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(C(=O)NC(C)C)C1.
What is the InChIKey of 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is ANQJFQGFNPFYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN4O3/c1-4-24-22(25-13-19(28)14-30-20-10-8-17(23)9-11-20)27-18-7-5-6-16(12-18)21(29)26-15(2)3/h8-11,15-16,18-19,28H,4-7,12-14H2,1-3H3,(H,26,29)(H2,24,25,27).
What are the key properties of 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 2.20, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 111995063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).