1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide

C22H30N2O3S — CID 166542216

IUPAC1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide
SMILESCCc1cccn(C(CN)COC2CCC(c3ccccc3)CC2)c1=O.O=S
InChIInChI=1S/C22H30N2O2.OS/c1-2-17-9-6-14-24(22(17)25)20(15-23)16-26-21-12-10-19(11-13-21)18-7-4-3-5-8-18;1-2/h3-9,14,19-21H,2,10-13,15-16,23H2,1H3;
InChIKeyWTKIEHXOSPFUEJ-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.32
Rot. Bonds7

About 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide

1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide (PubChem CID 166542216) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide.

Molecular Properties

Compound Name1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide
PubChem CID166542216
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide
SMILESCCc1cccn(C(CN)COC2CCC(c3ccccc3)CC2)c1=O.O=S
InChIInChI=1S/C22H30N2O2.OS/c1-2-17-9-6-14-24(22(17)25)20(15-23)16-26-21-12-10-19(11-13-21)18-7-4-3-5-8-18;1-2/h3-9,14,19-21H,2,10-13,15-16,23H2,1H3;
InChIKeyWTKIEHXOSPFUEJ-UHFFFAOYSA-N
XLogP3.32
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide?
The IUPAC name of 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide (CID 166542216) is 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide.
What is the SMILES notation for 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide?
The canonical SMILES for 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide is CCc1cccn(C(CN)COC2CCC(c3ccccc3)CC2)c1=O.O=S.
What is the InChIKey of 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide?
The InChIKey is WTKIEHXOSPFUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.OS/c1-2-17-9-6-14-24(22(17)25)20(15-23)16-26-21-12-10-19(11-13-21)18-7-4-3-5-8-18;1-2/h3-9,14,19-21H,2,10-13,15-16,23H2,1H3;.
What are the key properties of 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide?
1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide has a molecular weight of 402.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-3-(4-phenylcyclohexyl)oxypropan-2-yl]-3-ethylpyridin-2-one;sulfur monoxide is sourced from PubChem (CID 166542216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).