[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate

C22H43N3O4 — CID 156515505

IUPAC[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate
SMILESCC(C)C(=O)NCCOCCNC(=O)OC(C)(C)CC[C@H](C)C1CCN(C)CC1
InChIInChI=1S/C22H43N3O4/c1-17(2)20(26)23-11-15-28-16-12-24-21(27)29-22(4,5)10-7-18(3)19-8-13-25(6)14-9-19/h17-19H,7-16H2,1-6H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyOTIKIUZILHHCOC-SFHVURJKSA-N
MW413.60 g/mol
LogP3.04
Rot. Bonds12

About [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate

[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate (PubChem CID 156515505) has the molecular formula C22H43N3O4 and a molecular weight of 413.60 g/mol. Its IUPAC name is [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate
PubChem CID156515505
Molecular FormulaC22H43N3O4
Molecular Weight413.60 g/mol
Exact Mass413.33
IUPAC Name[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate
SMILESCC(C)C(=O)NCCOCCNC(=O)OC(C)(C)CC[C@H](C)C1CCN(C)CC1
InChIInChI=1S/C22H43N3O4/c1-17(2)20(26)23-11-15-28-16-12-24-21(27)29-22(4,5)10-7-18(3)19-8-13-25(6)14-9-19/h17-19H,7-16H2,1-6H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChIKeyOTIKIUZILHHCOC-SFHVURJKSA-N
XLogP3.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate?
The IUPAC name of [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate (CID 156515505) is [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate.
What is the SMILES notation for [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate?
The canonical SMILES for [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate is CC(C)C(=O)NCCOCCNC(=O)OC(C)(C)CC[C@H](C)C1CCN(C)CC1.
What is the InChIKey of [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate?
The InChIKey is OTIKIUZILHHCOC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H43N3O4/c1-17(2)20(26)23-11-15-28-16-12-24-21(27)29-22(4,5)10-7-18(3)19-8-13-25(6)14-9-19/h17-19H,7-16H2,1-6H3,(H,23,26)(H,24,27)/t18-/m0/s1.
What are the key properties of [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate?
[(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate has a molecular weight of 413.60 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-methyl-5-(1-methylpiperidin-4-yl)hexan-2-yl] N-[2-[2-(2-methylpropanoylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 156515505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).