3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid

C17H25ClN2O2 — CID 83982571

IUPAC3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid
SMILESCCNC(CC1CCCN(Cc2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C17H25ClN2O2/c1-2-19-16(17(21)22)10-14-4-3-9-20(12-14)11-13-5-7-15(18)8-6-13/h5-8,14,16,19H,2-4,9-12H2,1H3,(H,21,22)
InChIKeyMCTLNYBEVBYWIR-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.00
Rot. Bonds7

About 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid

3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid (PubChem CID 83982571) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid
PubChem CID83982571
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid
SMILESCCNC(CC1CCCN(Cc2ccc(Cl)cc2)C1)C(=O)O
InChIInChI=1S/C17H25ClN2O2/c1-2-19-16(17(21)22)10-14-4-3-9-20(12-14)11-13-5-7-15(18)8-6-13/h5-8,14,16,19H,2-4,9-12H2,1H3,(H,21,22)
InChIKeyMCTLNYBEVBYWIR-UHFFFAOYSA-N
XLogP3.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[1-[(4-methylphenyl)methyl]piperidin-3-yl]propanoic acid
CID 83982703
2-(ethylamino)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 83983395
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
diethyl 2-[(1-benzylpiperidin-3-yl)methyl]propanedioate
CID 2780386
(3R)-1-[(4-chlorophenyl)methyl]-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94008875
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]butanoic acid
CID 83983234
2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728185
methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]acetate
CID 83982541
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetic acid
CID 83983228
1-(1-benzylpyrrolidin-3-yl)-N-ethylpropan-2-amine
CID 83980661
N-[[1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 54794583

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid?
The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid (CID 83982571) is 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid.
What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid?
The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid is CCNC(CC1CCCN(Cc2ccc(Cl)cc2)C1)C(=O)O.
What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid?
The InChIKey is MCTLNYBEVBYWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-2-19-16(17(21)22)10-14-4-3-9-20(12-14)11-13-5-7-15(18)8-6-13/h5-8,14,16,19H,2-4,9-12H2,1H3,(H,21,22).
What are the key properties of 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid?
3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid has a molecular weight of 324.85 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(ethylamino)propanoic acid is sourced from PubChem (CID 83982571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).