tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate

C30H52N4O6 — CID 158787705

IUPACtert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CCOc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C20H32N2O4.C10H20N2O2/c1-6-25-18-13-15(7-8-17(18)24-5)14-22-11-9-16(10-12-22)21-19(23)26-20(2,3)4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h7-8,13,16H,6,9-12,14H2,1-5H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyIRWVVIQCBLGNOK-UHFFFAOYSA-N
MW564.77 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate

tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate (PubChem CID 158787705) has the molecular formula C30H52N4O6 and a molecular weight of 564.77 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
PubChem CID158787705
Molecular FormulaC30H52N4O6
Molecular Weight564.77 g/mol
Exact Mass564.39
IUPAC Nametert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CCOc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C20H32N2O4.C10H20N2O2/c1-6-25-18-13-15(7-8-17(18)24-5)14-22-11-9-16(10-12-22)21-19(23)26-20(2,3)4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h7-8,13,16H,6,9-12,14H2,1-5H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13)
InChIKeyIRWVVIQCBLGNOK-UHFFFAOYSA-N
XLogP4.85
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate (CID 158787705) is tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)NC1CCNCC1.CCOc1cc(CN2CCC(NC(=O)OC(C)(C)C)CC2)ccc1OC.
What is the InChIKey of tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
The InChIKey is IRWVVIQCBLGNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4.C10H20N2O2/c1-6-25-18-13-15(7-8-17(18)24-5)14-22-11-9-16(10-12-22)21-19(23)26-20(2,3)4;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h7-8,13,16H,6,9-12,14H2,1-5H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate?
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate has a molecular weight of 564.77 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate is sourced from PubChem (CID 158787705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).