1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea

C20H25N3O3 — CID 75410017

IUPAC1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea
SMILESCc1ccc(CN[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C20H25N3O3/c1-14-7-9-15(10-8-14)11-21-17-13-26-18(19(17)24)12-22-20(25)23-16-5-3-2-4-6-16/h2-10,17-19,21,24H,11-13H2,1H3,(H2,22,23,25)/t17-,18-,19+/m1/s1
InChIKeyACMNMTMMEAIRBK-QRVBRYPASA-N
MW355.44 g/mol
LogP2.03
Rot. Bonds6

About 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 75410017) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea
PubChem CID75410017
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea
SMILESCc1ccc(CN[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C20H25N3O3/c1-14-7-9-15(10-8-14)11-21-17-13-26-18(19(17)24)12-22-20(25)23-16-5-3-2-4-6-16/h2-10,17-19,21,24H,11-13H2,1H3,(H2,22,23,25)/t17-,18-,19+/m1/s1
InChIKeyACMNMTMMEAIRBK-QRVBRYPASA-N
XLogP2.03
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.03
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)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea (CID 75410017) is 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea is Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@H]2O)cc1.
What is the InChIKey of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is ACMNMTMMEAIRBK-QRVBRYPASA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-7-9-15(10-8-14)11-21-17-13-26-18(19(17)24)12-22-20(25)23-16-5-3-2-4-6-16/h2-10,17-19,21,24H,11-13H2,1H3,(H2,22,23,25)/t17-,18-,19+/m1/s1.
What are the key properties of 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 355.44 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 75410017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).