1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

C18H27N3O3 — CID 75367106

IUPAC1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C18H27N3O3/c22-17-15(20-13-7-3-1-4-8-13)12-24-16(17)11-19-18(23)21-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17,20,22H,1,3-4,7-8,11-12H2,(H2,19,21,23)/t15-,16-,17+/m1/s1
InChIKeyKBMDIJLMCRDADM-ZACQAIPSSA-N
MW333.43 g/mol
LogP1.86
Rot. Bonds5

About 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (PubChem CID 75367106) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
PubChem CID75367106
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C18H27N3O3/c22-17-15(20-13-7-3-1-4-8-13)12-24-16(17)11-19-18(23)21-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17,20,22H,1,3-4,7-8,11-12H2,(H2,19,21,23)/t15-,16-,17+/m1/s1
InChIKeyKBMDIJLMCRDADM-ZACQAIPSSA-N
XLogP1.86
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea (CID 75367106) is 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is KBMDIJLMCRDADM-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H27N3O3/c22-17-15(20-13-7-3-1-4-8-13)12-24-16(17)11-19-18(23)21-14-9-5-2-6-10-14/h2,5-6,9-10,13,15-17,20,22H,1,3-4,7-8,11-12H2,(H2,19,21,23)/t15-,16-,17+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 333.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-4-(cyclohexylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75367106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).