3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid

C20H29NO4 — CID 122044240

IUPAC3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid
SMILESCOC(=O)CCCC1CCCC(Nc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C20H29NO4/c1-25-20(24)10-4-7-15-5-2-8-17(13-15)21-18-9-3-6-16(14-18)11-12-19(22)23/h3,6,9,14-15,17,21H,2,4-5,7-8,10-13H2,1H3,(H,22,23)
InChIKeyIYMPOGNWWKCSJA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.02
Rot. Bonds9

About 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid

3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid (PubChem CID 122044240) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid
PubChem CID122044240
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid
SMILESCOC(=O)CCCC1CCCC(Nc2cccc(CCC(=O)O)c2)C1
InChIInChI=1S/C20H29NO4/c1-25-20(24)10-4-7-15-5-2-8-17(13-15)21-18-9-3-6-16(14-18)11-12-19(22)23/h3,6,9,14-15,17,21H,2,4-5,7-8,10-13H2,1H3,(H,22,23)
InChIKeyIYMPOGNWWKCSJA-UHFFFAOYSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclohexyl]amino]phenyl]propanoic acid
CID 122044442
3-[3-(thian-3-ylamino)phenyl]propanoic acid
CID 122044536
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-(thiolan-3-ylamino)phenyl]propanoic acid
CID 122044562
3-[3-[[1-(2-phenylethyl)piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044526
3-[3-[(3-propan-2-ylcyclohexyl)amino]phenyl]propan-1-ol
CID 107448741
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
methyl N-[3-[(3-aminocyclohexyl)amino]phenyl]carbamate
CID 79459255
3-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]phenyl]propanoic acid
CID 122044493
3-[3-(3-cyclohexylpropyl)phenyl]-1-methoxy-1-methylurea
CID 86029483

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid (CID 122044240) is 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid is COC(=O)CCCC1CCCC(Nc2cccc(CCC(=O)O)c2)C1.
What is the InChIKey of 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid?
The InChIKey is IYMPOGNWWKCSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-25-20(24)10-4-7-15-5-2-8-17(13-15)21-18-9-3-6-16(14-18)11-12-19(22)23/h3,6,9,14-15,17,21H,2,4-5,7-8,10-13H2,1H3,(H,22,23).
What are the key properties of 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid?
3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid has a molecular weight of 347.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-methoxy-4-oxobutyl)cyclohexyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 122044240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).