4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid

C18H27NO4 — CID 120509883

IUPAC4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1cccc(CNC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H27NO4/c1-22-10-3-11-23-17-5-2-4-14(12-17)13-19-16-8-6-15(7-9-16)18(20)21/h2,4-5,12,15-16,19H,3,6-11,13H2,1H3,(H,20,21)
InChIKeyFLUAIDMXPPXNMQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.83
Rot. Bonds9

About 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509883) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509883
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCOCCCOc1cccc(CNC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H27NO4/c1-22-10-3-11-23-17-5-2-4-14(12-17)13-19-16-8-6-15(7-9-16)18(20)21/h2,4-5,12,15-16,19H,3,6-11,13H2,1H3,(H,20,21)
InChIKeyFLUAIDMXPPXNMQ-UHFFFAOYSA-N
XLogP2.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
4-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229681
3-[3-[(cyclopropylamino)methyl]phenoxy]propanamide
CID 43278492
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-propylcyclohexan-1-amine
CID 112839371
4-[[3-[(3-cyanophenyl)methoxy]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509737
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
3-[3-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 62324920
4-[[3-(3-phenylpropoxy)phenyl]methylamino]cyclohexan-1-ol
CID 119128369
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471432
2-[3-[(cyclopropylamino)methyl]phenoxy]-N-(2-methoxyethyl)propanamide
CID 43278513

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509883) is 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid is COCCCOc1cccc(CNC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FLUAIDMXPPXNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-22-10-3-11-23-17-5-2-4-14(12-17)13-19-16-8-6-15(7-9-16)18(20)21/h2,4-5,12,15-16,19H,3,6-11,13H2,1H3,(H,20,21).
What are the key properties of 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methoxypropoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).