dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron

C23H35N2O5+ — CID 146502497

IUPACdimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCNCC3)C(C)C)C2)cc1C(=O)OC.[H+]
InChIInChI=1S/C23H34N2O5/c1-15(2)25(14-16-7-9-24-10-8-16)17-11-19(12-17)30-18-5-6-20(22(26)28-3)21(13-18)23(27)29-4/h5-6,13,15-17,19,24H,7-12,14H2,1-4H3/p+1
InChIKeyGTAKWINIILHFQQ-UHFFFAOYSA-O
MW419.54 g/mol
LogP2.99
Rot. Bonds8

About dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron

dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron (PubChem CID 146502497) has the molecular formula C23H35N2O5+ and a molecular weight of 419.54 g/mol. Its IUPAC name is dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron.

Molecular Properties

Compound Namedimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron
PubChem CID146502497
Molecular FormulaC23H35N2O5+
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Namedimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCNCC3)C(C)C)C2)cc1C(=O)OC.[H+]
InChIInChI=1S/C23H34N2O5/c1-15(2)25(14-16-7-9-24-10-8-16)17-11-19(12-17)30-18-5-6-20(22(26)28-3)21(13-18)23(27)29-4/h5-6,13,15-17,19,24H,7-12,14H2,1-4H3/p+1
InChIKeyGTAKWINIILHFQQ-UHFFFAOYSA-O
XLogP2.99
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron?
The IUPAC name of dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron (CID 146502497) is dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron.
What is the SMILES notation for dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron?
The canonical SMILES for dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron is COC(=O)c1ccc(OC2CC(N(CC3CCNCC3)C(C)C)C2)cc1C(=O)OC.[H+].
What is the InChIKey of dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron?
The InChIKey is GTAKWINIILHFQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N2O5/c1-15(2)25(14-16-7-9-24-10-8-16)17-11-19(12-17)30-18-5-6-20(22(26)28-3)21(13-18)23(27)29-4/h5-6,13,15-17,19,24H,7-12,14H2,1-4H3/p+1.
What are the key properties of dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron?
dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron has a molecular weight of 419.54 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron is sourced from PubChem (CID 146502497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).