4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid

C20H24N2O4 — CID 154353094

IUPAC4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-15-13-21(10-11-22(15)20(23)24)17-8-9-18(19(12-17)25-2)26-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyIYWCYZCBQLRFDC-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.46
Rot. Bonds5

About 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid

4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid (PubChem CID 154353094) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid
PubChem CID154353094
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OCc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-15-13-21(10-11-22(15)20(23)24)17-8-9-18(19(12-17)25-2)26-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyIYWCYZCBQLRFDC-UHFFFAOYSA-N
XLogP3.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 69098618
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
(2R)-4-[4-(2-methoxyethoxy)phenyl]-2-methylpiperazine-1-carboxylic acid
CID 166758998
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535
1-(3-methoxy-4-phenylmethoxyphenyl)piperidin-2-one
CID 86198598
(2S)-3-[4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 143172592
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
1-[(2R)-4-[6-(2-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93340696
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methyl-1,3-diazinan-2-one
CID 155170009
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid (CID 154353094) is 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid is COc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OCc1ccccc1.
What is the InChIKey of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid?
The InChIKey is IYWCYZCBQLRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15-13-21(10-11-22(15)20(23)24)17-8-9-18(19(12-17)25-2)26-14-16-6-4-3-5-7-16/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid?
4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).