ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

C22H28N2O2 — CID 8944

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IUPACethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
InChIKeyLKYQLAWMNBFNJT-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.41
Rot. Bonds6

About ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 8944) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
PubChem CID8944
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nameethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
InChIInChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
InChIKeyLKYQLAWMNBFNJT-UHFFFAOYSA-N
XLogP3.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-Piperidinecarboxylic acid, 1-(2-(4-aminophenyl)ethyl)-4-phenyl-, ethyl ester, hydrochloride (1:2)
CID 197194
Piminodine
CID 21950
Ethyl 1-((4-acetamidophenyl)methyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23723457
4-Piperidinecarboxylic acid, 1-(2-(4-aminophenyl)ethyl)-4-phenyl-, ethyl ester, phosphate (1:1)
CID 16051989
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 44420943
3-(4-Phenylpiperidin-1-yl)propyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45260426
Ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-4-phenylpiperidine-4-carboxylate
CID 4914426
Ethyl 4-phenyl-1-(phenylmethyl)-4-piperidinecarboxylate
CID 418389
1-{2-[3-(4-Nitro-phenyl)-propionylamino]-ethyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44288492
1-{3-[2-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44288754
1-{3-[2-(4-Nitro-phenyl)-acetylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44288857
1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 44289089

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate (CID 8944) is ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is LKYQLAWMNBFNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3.
What are the key properties of ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 8944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).