ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H35N3O4 — CID 11950491

IUPACethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccccc3OC)CC1)C2
InChIInChI=1S/C24H35N3O4/c1-4-31-24(29)27-19-9-10-20(27)16-21(15-19)25-13-11-18(12-14-25)26(17(2)28)22-7-5-6-8-23(22)30-3/h5-8,18-21H,4,9-16H2,1-3H3
InChIKeyPAXZBXUPKHBQQF-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.66
Rot. Bonds5

About ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11950491) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11950491
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nameethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccccc3OC)CC1)C2
InChIInChI=1S/C24H35N3O4/c1-4-31-24(29)27-19-9-10-20(27)16-21(15-19)25-13-11-18(12-14-25)26(17(2)28)22-7-5-6-8-23(22)30-3/h5-8,18-21H,4,9-16H2,1-3H3
InChIKeyPAXZBXUPKHBQQF-UHFFFAOYSA-N
XLogP3.66
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11950491) is ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(N(C(C)=O)c3ccccc3OC)CC1)C2.
What is the InChIKey of ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PAXZBXUPKHBQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-4-31-24(29)27-19-9-10-20(27)16-21(15-19)25-13-11-18(12-14-25)26(17(2)28)22-7-5-6-8-23(22)30-3/h5-8,18-21H,4,9-16H2,1-3H3.
What are the key properties of ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11950491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).