4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid

C20H29NO4 — CID 120527502

IUPAC4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCC1(C(=O)NCc2ccc(OCCCC(=O)O)cc2)CCCCCC1
InChIInChI=1S/C20H29NO4/c1-20(12-4-2-3-5-13-20)19(24)21-15-16-8-10-17(11-9-16)25-14-6-7-18(22)23/h8-11H,2-7,12-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyZXJGVQHZHHTBNE-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.91
Rot. Bonds8

About 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 120527502) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID120527502
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCC1(C(=O)NCc2ccc(OCCCC(=O)O)cc2)CCCCCC1
InChIInChI=1S/C20H29NO4/c1-20(12-4-2-3-5-13-20)19(24)21-15-16-8-10-17(11-9-16)25-14-6-7-18(22)23/h8-11H,2-7,12-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyZXJGVQHZHHTBNE-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
N-[[4-(2-aminoethyl)phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106827980
1-amino-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845701
4-[4-[[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]phenoxy]butanoic acid
CID 119247135
4-[4-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]phenoxy]butanoic acid
CID 119247037
4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
CID 119247320
7-[(1-methylcyclohexanecarbonyl)amino]heptanoic acid
CID 106826162
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
4-oxo-4-[(4-pentoxyphenyl)methylamino]butanoic acid
CID 9151485

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid (CID 120527502) is 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid is CC1(C(=O)NCc2ccc(OCCCC(=O)O)cc2)CCCCCC1.
What is the InChIKey of 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is ZXJGVQHZHHTBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(12-4-2-3-5-13-20)19(24)21-15-16-8-10-17(11-9-16)25-14-6-7-18(22)23/h8-11H,2-7,12-15H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1-methylcycloheptanecarbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 120527502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).