acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate

C21H41N3O6 — CID 2729095

IUPACacetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate
SMILESCC(=O)O.CCCCCCNC(=O)OCCCCCCNC(=O)OC1CCNCC1
InChIInChI=1S/C19H37N3O4.C2H4O2/c1-2-3-4-7-12-21-18(23)25-16-9-6-5-8-13-22-19(24)26-17-10-14-20-15-11-17;1-2(3)4/h17,20H,2-16H2,1H3,(H,21,23)(H,22,24);1H3,(H,3,4)
InChIKeyAXYHIHVLFXIPJH-UHFFFAOYSA-N
MW431.57 g/mol
LogP3.42
Rot. Bonds13

About acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate

acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate (PubChem CID 2729095) has the molecular formula C21H41N3O6 and a molecular weight of 431.57 g/mol. Its IUPAC name is acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate.

Molecular Properties

Compound Nameacetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate
PubChem CID2729095
Molecular FormulaC21H41N3O6
Molecular Weight431.57 g/mol
Exact Mass431.30
IUPAC Nameacetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate
SMILESCC(=O)O.CCCCCCNC(=O)OCCCCCCNC(=O)OC1CCNCC1
InChIInChI=1S/C19H37N3O4.C2H4O2/c1-2-3-4-7-12-21-18(23)25-16-9-6-5-8-13-22-19(24)26-17-10-14-20-15-11-17;1-2(3)4/h17,20H,2-16H2,1H3,(H,21,23)(H,22,24);1H3,(H,3,4)
InChIKeyAXYHIHVLFXIPJH-UHFFFAOYSA-N
XLogP3.42
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate?
The IUPAC name of acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate (CID 2729095) is acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate.
What is the SMILES notation for acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate?
The canonical SMILES for acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate is CC(=O)O.CCCCCCNC(=O)OCCCCCCNC(=O)OC1CCNCC1.
What is the InChIKey of acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate?
The InChIKey is AXYHIHVLFXIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N3O4.C2H4O2/c1-2-3-4-7-12-21-18(23)25-16-9-6-5-8-13-22-19(24)26-17-10-14-20-15-11-17;1-2(3)4/h17,20H,2-16H2,1H3,(H,21,23)(H,22,24);1H3,(H,3,4).
What are the key properties of acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate?
acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate has a molecular weight of 431.57 g/mol, XLogP of 3.42, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(piperidin-4-yloxycarbonylamino)hexyl N-hexylcarbamate is sourced from PubChem (CID 2729095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).