4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C17H25NO4 — CID 120509717

IUPAC4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(CNC2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C17H25NO4/c1-3-22-15-9-4-12(10-16(15)21-2)11-18-14-7-5-13(6-8-14)17(19)20/h4,9-10,13-14,18H,3,5-8,11H2,1-2H3,(H,19,20)
InChIKeyAZUGOOZGUAONNN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.83
Rot. Bonds7

About 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509717) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509717
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESCCOc1ccc(CNC2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C17H25NO4/c1-3-22-15-9-4-12(10-16(15)21-2)11-18-14-7-5-13(6-8-14)17(19)20/h4,9-10,13-14,18H,3,5-8,11H2,1-2H3,(H,19,20)
InChIKeyAZUGOOZGUAONNN-UHFFFAOYSA-N
XLogP2.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054528
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509612
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62314200
methyl 2-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]acetate
CID 60881875
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]cyclopropanamine
CID 60881685
N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
1-[4-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60881124
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylcyclohexan-1-amine
CID 64741035

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 120509717) is 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is CCOc1ccc(CNC2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AZUGOOZGUAONNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-22-15-9-4-12(10-16(15)21-2)11-18-14-7-5-13(6-8-14)17(19)20/h4,9-10,13-14,18H,3,5-8,11H2,1-2H3,(H,19,20).
What are the key properties of 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).