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

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

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Related Compounds

ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate
CID 70861576
2,2-dimethylpropyl 3-[4-(N-acetyl-4-fluoroanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11951745
ethyl 3-[4-(5-fluoro-2-methoxyphenyl)piperidin-1-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
CID 58772048
ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772362
ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138546211
2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
CID 138546212
ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772346
ethyl 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
N-(1-benzoylpiperidin-4-yl)-2-chloro-N-(2-methoxyphenyl)acetamide
CID 156727785
ethyl 3-[4-[2-methylpropyl-[4-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11951033
(5S)-3-[4-(N-acetyl-4-tert-butylanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 143303328
ethyl N-(2-methoxyphenyl)-N-(1,2,5-trimethylpiperidin-4-yl)carbamate
CID 15061950

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).