N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

C28H37NO3 — CID 122658448

IUPACN-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESc1ccc(C2CCc3cc(OC4CCC(NCCC5CCOCC5)CC4)ccc3O2)cc1
InChIInChI=1S/C28H37NO3/c1-2-4-22(5-3-1)27-12-6-23-20-26(11-13-28(23)32-27)31-25-9-7-24(8-10-25)29-17-14-21-15-18-30-19-16-21/h1-5,11,13,20-21,24-25,27,29H,6-10,12,14-19H2
InChIKeyPEUYEDSZGVASKI-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.85
Rot. Bonds7

About N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (PubChem CID 122658448) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
PubChem CID122658448
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC NameN-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESc1ccc(C2CCc3cc(OC4CCC(NCCC5CCOCC5)CC4)ccc3O2)cc1
InChIInChI=1S/C28H37NO3/c1-2-4-22(5-3-1)27-12-6-23-20-26(11-13-28(23)32-27)31-25-9-7-24(8-10-25)29-17-14-21-15-18-30-19-16-21/h1-5,11,13,20-21,24-25,27,29H,6-10,12,14-19H2
InChIKeyPEUYEDSZGVASKI-UHFFFAOYSA-N
XLogP5.85
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The IUPAC name of N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (CID 122658448) is N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.
What is the SMILES notation for N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The canonical SMILES for N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is c1ccc(C2CCc3cc(OC4CCC(NCCC5CCOCC5)CC4)ccc3O2)cc1.
What is the InChIKey of N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The InChIKey is PEUYEDSZGVASKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-2-4-22(5-3-1)27-12-6-23-20-26(11-13-28(23)32-27)31-25-9-7-24(8-10-25)29-17-14-21-15-18-30-19-16-21/h1-5,11,13,20-21,24-25,27,29H,6-10,12,14-19H2.
What are the key properties of N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine has a molecular weight of 435.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 122658448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).