ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate

C26H41N3O4 — CID 70861576

IUPACethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1CC(CC)N1CCC(N(C(C)=O)c2ccccc2OC)CC1
InChIInChI=1S/C26H41N3O4/c1-6-21(18-23-13-12-19(3)28(23)26(31)33-7-2)27-16-14-22(15-17-27)29(20(4)30)24-10-8-9-11-25(24)32-5/h8-11,19,21-23H,6-7,12-18H2,1-5H3
InChIKeyMNHWZOBATMYUFT-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.69
Rot. Bonds8

About ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate

ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 70861576) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID70861576
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nameethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C(C)CCC1CC(CC)N1CCC(N(C(C)=O)c2ccccc2OC)CC1
InChIInChI=1S/C26H41N3O4/c1-6-21(18-23-13-12-19(3)28(23)26(31)33-7-2)27-16-14-22(15-17-27)29(20(4)30)24-10-8-9-11-25(24)32-5/h8-11,19,21-23H,6-7,12-18H2,1-5H3
InChIKeyMNHWZOBATMYUFT-UHFFFAOYSA-N
XLogP4.69
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 58765508
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CID 4572191
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CID 25999
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CID 41610
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CID 35453
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CID 118713687
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CID 2562058
CID 2562058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate (CID 70861576) is ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate is CCOC(=O)N1C(C)CCC1CC(CC)N1CCC(N(C(C)=O)c2ccccc2OC)CC1.
What is the InChIKey of ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is MNHWZOBATMYUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-6-21(18-23-13-12-19(3)28(23)26(31)33-7-2)27-16-14-22(15-17-27)29(20(4)30)24-10-8-9-11-25(24)32-5/h8-11,19,21-23H,6-7,12-18H2,1-5H3.
What are the key properties of ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate?
ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]butyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70861576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).