benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine

C28H48N2O6 — CID 175930994

IUPACbenzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
SMILESNCCCCCOC1CCCCO1.O=C(NCCCCCOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C18H27NO4.C10H21NO2/c20-18(23-15-16-9-3-1-4-10-16)19-12-6-2-7-13-21-17-11-5-8-14-22-17;11-7-3-1-4-8-12-10-6-2-5-9-13-10/h1,3-4,9-10,17H,2,5-8,11-15H2,(H,19,20);10H,1-9,11H2
InChIKeyRTCJCYGLHGDGKR-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.28
Rot. Bonds15

About benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine

benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine (PubChem CID 175930994) has the molecular formula C28H48N2O6 and a molecular weight of 508.70 g/mol. Its IUPAC name is benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine.

Molecular Properties

Compound Namebenzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
PubChem CID175930994
Molecular FormulaC28H48N2O6
Molecular Weight508.70 g/mol
Exact Mass508.35
IUPAC Namebenzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine
SMILESNCCCCCOC1CCCCO1.O=C(NCCCCCOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C18H27NO4.C10H21NO2/c20-18(23-15-16-9-3-1-4-10-16)19-12-6-2-7-13-21-17-11-5-8-14-22-17;11-7-3-1-4-8-12-10-6-2-5-9-13-10/h1,3-4,9-10,17H,2,5-8,11-15H2,(H,19,20);10H,1-9,11H2
InChIKeyRTCJCYGLHGDGKR-UHFFFAOYSA-N
XLogP5.28
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine?
The IUPAC name of benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine (CID 175930994) is benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine.
What is the SMILES notation for benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine?
The canonical SMILES for benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine is NCCCCCOC1CCCCO1.O=C(NCCCCCOC1CCCCO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine?
The InChIKey is RTCJCYGLHGDGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4.C10H21NO2/c20-18(23-15-16-9-3-1-4-10-16)19-12-6-2-7-13-21-17-11-5-8-14-22-17;11-7-3-1-4-8-12-10-6-2-5-9-13-10/h1,3-4,9-10,17H,2,5-8,11-15H2,(H,19,20);10H,1-9,11H2.
What are the key properties of benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine?
benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine has a molecular weight of 508.70 g/mol, XLogP of 5.28, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(oxan-2-yloxy)pentyl]carbamate;5-(oxan-2-yloxy)pentan-1-amine is sourced from PubChem (CID 175930994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).