1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea

C29H34N2O4 — CID 91288030

IUPAC1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea
SMILESO=C(Nc1ccc2ccccc2c1)NC(CCC1CCCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H34N2O4/c32-28(23-12-15-26-27(19-23)35-17-16-34-26)25(14-10-20-6-2-1-3-7-20)31-29(33)30-24-13-11-21-8-4-5-9-22(21)18-24/h4-5,8-9,11-13,15,18-20,25,28,32H,1-3,6-7,10,14,16-17H2,(H2,30,31,33)
InChIKeyLSHIWSWGRRGILU-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.20
Rot. Bonds7

About 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea

1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 91288030) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea
PubChem CID91288030
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea
SMILESO=C(Nc1ccc2ccccc2c1)NC(CCC1CCCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C29H34N2O4/c32-28(23-12-15-26-27(19-23)35-17-16-34-26)25(14-10-20-6-2-1-3-7-20)31-29(33)30-24-13-11-21-8-4-5-9-22(21)18-24/h4-5,8-9,11-13,15,18-20,25,28,32H,1-3,6-7,10,14,16-17H2,(H2,30,31,33)
InChIKeyLSHIWSWGRRGILU-UHFFFAOYSA-N
XLogP6.20
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea (CID 91288030) is 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea is O=C(Nc1ccc2ccccc2c1)NC(CCC1CCCCC1)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is LSHIWSWGRRGILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c32-28(23-12-15-26-27(19-23)35-17-16-34-26)25(14-10-20-6-2-1-3-7-20)31-29(33)30-24-13-11-21-8-4-5-9-22(21)18-24/h4-5,8-9,11-13,15,18-20,25,28,32H,1-3,6-7,10,14,16-17H2,(H2,30,31,33).
What are the key properties of 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea?
1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 474.60 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxybutan-2-yl]-3-naphthalen-2-ylurea is sourced from PubChem (CID 91288030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).