4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid

C21H25NO3 — CID 120509709

IUPAC4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2ccccc2)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H25NO3/c1-25-20-13-17(15-5-3-2-4-6-15)7-8-18(20)14-22-19-11-9-16(10-12-19)21(23)24/h2-8,13,16,19,22H,9-12,14H2,1H3,(H,23,24)
InChIKeyHGDQSPYDOACKOO-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.10
Rot. Bonds6

About 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509709) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509709
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-c2ccccc2)ccc1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C21H25NO3/c1-25-20-13-17(15-5-3-2-4-6-15)7-8-18(20)14-22-19-11-9-16(10-12-19)21(23)24/h2-8,13,16,19,22H,9-12,14H2,1H3,(H,23,24)
InChIKeyHGDQSPYDOACKOO-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
4-[(2-cyclobutyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122031371
2-(2-methoxy-4-phenylphenyl)acetic acid
CID 23503476
4-[(2-cyclopentyloxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509881
4-[(2-butoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509937
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
4-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]cyclohexane-1-carboxylic acid
CID 120509651
4-[(2-methoxy-4-methylphenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006275

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509709) is 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid is COc1cc(-c2ccccc2)ccc1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HGDQSPYDOACKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-25-20-13-17(15-5-3-2-4-6-15)7-8-18(20)14-22-19-11-9-16(10-12-19)21(23)24/h2-8,13,16,19,22H,9-12,14H2,1H3,(H,23,24).
What are the key properties of 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-phenylphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).