ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate

C21H26N2O2 — CID 130407925

IUPACethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(C2(N)CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-25-20(24)18-9-11-19(12-10-18)21(22)13-6-14-23(16-21)15-17-7-4-3-5-8-17/h3-5,7-12H,2,6,13-16,22H2,1H3
InChIKeyUTLGZOGUXVWGCI-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.31
Rot. Bonds5

About ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate

ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate (PubChem CID 130407925) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate
PubChem CID130407925
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(C2(N)CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H26N2O2/c1-2-25-20(24)18-9-11-19(12-10-18)21(22)13-6-14-23(16-21)15-17-7-4-3-5-8-17/h3-5,7-12H,2,6,13-16,22H2,1H3
InChIKeyUTLGZOGUXVWGCI-UHFFFAOYSA-N
XLogP3.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(4-chlorophenyl)piperidin-3-amine
CID 130137250
ethyl 2-(1-benzyl-3-hydroxypiperidin-3-yl)-2-fluoroacetate
CID 79369064
3-amino-1-benzylpiperidine-3-carboxamide
CID 60795458
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
1-benzyl-3-(2-fluorophenyl)piperidin-3-amine
CID 130137252
1-benzyl-3-pyridin-2-ylpiperidin-3-amine
CID 83693801
[(3S)-3-amino-1-benzylpiperidin-3-yl]methanol
CID 51892328
(1-benzyl-3-methylazetidin-3-yl)methyl 4-ethylbenzoate
CID 101031075
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
1-benzyl-3-(furan-2-yl)piperidin-3-amine
CID 83693426
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate?
The IUPAC name of ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate (CID 130407925) is ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate?
The canonical SMILES for ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate is CCOC(=O)c1ccc(C2(N)CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate?
The InChIKey is UTLGZOGUXVWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-25-20(24)18-9-11-19(12-10-18)21(22)13-6-14-23(16-21)15-17-7-4-3-5-8-17/h3-5,7-12H,2,6,13-16,22H2,1H3.
What are the key properties of ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate?
ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate has a molecular weight of 338.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-amino-1-benzylpiperidin-3-yl)benzoate is sourced from PubChem (CID 130407925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).