1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

C27H29NO3 — CID 4291092

IUPAC1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C27H29NO3/c1-2-31-24-12-8-11-23(19-24)26(28-18-7-6-13-25(28)27(29)30)22-16-14-21(15-17-22)20-9-4-3-5-10-20/h3-5,8-12,14-17,19,25-26H,2,6-7,13,18H2,1H3,(H,29,30)
InChIKeyNJQGAQWESJOOFB-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.78
Rot. Bonds7

About 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4291092) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4291092
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C27H29NO3/c1-2-31-24-12-8-11-23(19-24)26(28-18-7-6-13-25(28)27(29)30)22-16-14-21(15-17-22)20-9-4-3-5-10-20/h3-5,8-12,14-17,19,25-26H,2,6-7,13,18H2,1H3,(H,29,30)
InChIKeyNJQGAQWESJOOFB-UHFFFAOYSA-N
XLogP5.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4291092) is 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is CCOc1cccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is NJQGAQWESJOOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-31-24-12-8-11-23(19-24)26(28-18-7-6-13-25(28)27(29)30)22-16-14-21(15-17-22)20-9-4-3-5-10-20/h3-5,8-12,14-17,19,25-26H,2,6-7,13,18H2,1H3,(H,29,30).
What are the key properties of 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 415.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4291092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).