3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid

C23H33NO4 — CID 122035822

IUPAC3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNCCC(=O)O)ccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33NO4/c1-2-27-21-10-16(14-24-6-5-22(25)26)3-4-20(21)28-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h3-4,10,17-19,24H,2,5-9,11-15H2,1H3,(H,25,26)
InChIKeyBHDCODMOTUDZHF-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.24
Rot. Bonds10

About 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid

3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid (PubChem CID 122035822) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid
PubChem CID122035822
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNCCC(=O)O)ccc1OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H33NO4/c1-2-27-21-10-16(14-24-6-5-22(25)26)3-4-20(21)28-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h3-4,10,17-19,24H,2,5-9,11-15H2,1H3,(H,25,26)
InChIKeyBHDCODMOTUDZHF-UHFFFAOYSA-N
XLogP4.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.24
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

3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
1-(1-adamantylmethyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108870429
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
[(Z)-[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylideneamino]urea
CID 8971861
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
4-[(4-ethoxy-3-fluorophenyl)methylamino]butanoic acid
CID 115218613
5-[(4-ethoxy-3-fluorophenyl)methylamino]pentanoic acid
CID 115219038
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid (CID 122035822) is 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid is CCOc1cc(CNCCC(=O)O)ccc1OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid?
The InChIKey is BHDCODMOTUDZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-2-27-21-10-16(14-24-6-5-22(25)26)3-4-20(21)28-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h3-4,10,17-19,24H,2,5-9,11-15H2,1H3,(H,25,26).
What are the key properties of 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid?
3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-adamantylmethoxy)-3-ethoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 122035822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).