1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

C18H27N3O5 — CID 25314629

IUPAC1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C18H27N3O5/c1-4-21(5-2)15-16(22)14(13-10-25-17(15)26-13)20-18(23)19-11-6-8-12(24-3)9-7-11/h6-9,13-17,22H,4-5,10H2,1-3H3,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1
InChIKeySZBIGZZBXHDICC-OVYGPGRDSA-N
MW365.43 g/mol
LogP1.01
Rot. Bonds6

About 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea

1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (PubChem CID 25314629) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
PubChem CID25314629
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O
InChIInChI=1S/C18H27N3O5/c1-4-21(5-2)15-16(22)14(13-10-25-17(15)26-13)20-18(23)19-11-6-8-12(24-3)9-7-11/h6-9,13-17,22H,4-5,10H2,1-3H3,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1
InChIKeySZBIGZZBXHDICC-OVYGPGRDSA-N
XLogP1.01
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea (CID 25314629) is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is CCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(OC)cc2)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is SZBIGZZBXHDICC-OVYGPGRDSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-4-21(5-2)15-16(22)14(13-10-25-17(15)26-13)20-18(23)19-11-6-8-12(24-3)9-7-11/h6-9,13-17,22H,4-5,10H2,1-3H3,(H2,19,20,23)/t13-,14-,15-,16+,17-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea?
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 365.43 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 25314629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).