[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate

C22H27N3O2 — CID 68559145

IUPAC[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
SMILESNCCc1ccc(CCN2CCC(OC(=O)N3c4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O2/c23-13-9-17-5-7-18(8-6-17)10-14-24-15-11-19(12-16-24)27-22(26)25-20-3-1-2-4-21(20)25/h1-8,19H,9-16,23H2
InChIKeyLRAWHIQFZUSYBQ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.48
Rot. Bonds6

About [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate

[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate (PubChem CID 68559145) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate.

Molecular Properties

Compound Name[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
PubChem CID68559145
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
SMILESNCCc1ccc(CCN2CCC(OC(=O)N3c4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O2/c23-13-9-17-5-7-18(8-6-17)10-14-24-15-11-19(12-16-24)27-22(26)25-20-3-1-2-4-21(20)25/h1-8,19H,9-16,23H2
InChIKeyLRAWHIQFZUSYBQ-UHFFFAOYSA-N
XLogP3.48
TPSA58.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(2-methoxyphenoxy)piperidin-1-yl]methyl]phenyl]ethanamine
CID 56898953
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
2-phenoxy-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]acetamide
CID 16895752
2-(cyclopropylmethylamino)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide;dihydrochloride
CID 119844580
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]benzamide
CID 21413251
ethyl 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxylate
CID 22668702
hypochlorous acid;1-(2-phenylethyl)piperidin-4-amine
CID 159010718
oxalic acid;bis(N-[1-(2-phenylethyl)piperidin-4-yl]propanamide)
CID 146470915
oxalic acid;N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 118877840
phenyl 1-(2-phenylethyl)piperidine-4-carboxylate
CID 102339946
1-[2-(4-phenacyloxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 141156895
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958

Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The IUPAC name of [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate (CID 68559145) is [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate.
What is the SMILES notation for [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The canonical SMILES for [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate is NCCc1ccc(CCN2CCC(OC(=O)N3c4ccccc43)CC2)cc1.
What is the InChIKey of [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
The InChIKey is LRAWHIQFZUSYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-13-9-17-5-7-18(8-6-17)10-14-24-15-11-19(12-16-24)27-22(26)25-20-3-1-2-4-21(20)25/h1-8,19H,9-16,23H2.
What are the key properties of [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate?
[1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-(2-aminoethyl)phenyl]ethyl]piperidin-4-yl] 7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate is sourced from PubChem (CID 68559145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).