1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid

C27H30N2O3 — CID 4579334

IUPAC1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C27H30N2O3/c1-28(2)22-16-14-20(15-17-22)26(29-18-7-6-13-25(29)27(30)31)21-9-8-12-24(19-21)32-23-10-4-3-5-11-23/h3-5,8-12,14-17,19,25-26H,6-7,13,18H2,1-2H3,(H,30,31)
InChIKeyKUWJTLNSGRUNES-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.57
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4579334) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4579334
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCN(C)c1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C27H30N2O3/c1-28(2)22-16-14-20(15-17-22)26(29-18-7-6-13-25(29)27(30)31)21-9-8-12-24(19-21)32-23-10-4-3-5-11-23/h3-5,8-12,14-17,19,25-26H,6-7,13,18H2,1-2H3,(H,30,31)
InChIKeyKUWJTLNSGRUNES-UHFFFAOYSA-N
XLogP5.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
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-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(5-methyl-2-pyridinyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3507995
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[[4-(dimethylamino)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3957132

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4579334) is 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid is CN(C)c1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is KUWJTLNSGRUNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-28(2)22-16-14-20(15-17-22)26(29-18-7-6-13-25(29)27(30)31)21-9-8-12-24(19-21)32-23-10-4-3-5-11-23/h3-5,8-12,14-17,19,25-26H,6-7,13,18H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4579334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).