4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C18H25FN2O4 — CID 122024983

IUPAC4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CCCOc1ccc(F)cc1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-21(11-2-12-25-16-9-5-14(19)6-10-16)18(24)20-15-7-3-13(4-8-15)17(22)23/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyNSVXCLUYIDSETG-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.88
Rot. Bonds7

About 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024983) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024983
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Name4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(CCCOc1ccc(F)cc1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H25FN2O4/c1-21(11-2-12-25-16-9-5-14(19)6-10-16)18(24)20-15-7-3-13(4-8-15)17(22)23/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyNSVXCLUYIDSETG-UHFFFAOYSA-N
XLogP2.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
CID 94178071
4-[[2-(2-tert-butylphenoxy)ethyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024082
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63700992
4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672844
trans-(1S,2S)-2-amino-N-[3-(4-fluorophenoxy)propyl]-N-methylcyclopentane-1-carboxamide
CID 99849846
2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 54592497
4-[4-(4-acetylphenoxy)butanoylamino]cyclohexane-1-carboxylic acid
CID 119229338
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea
CID 9241354
cis-(1R,3S)-3-[[2-methoxyethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319406
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226
4-[[methyl-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023607

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122024983) is 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CN(CCCOc1ccc(F)cc1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NSVXCLUYIDSETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-21(11-2-12-25-16-9-5-14(19)6-10-16)18(24)20-15-7-3-13(4-8-15)17(22)23/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenoxy)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).