1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea

C16H24N2O5 — CID 100678473

IUPAC1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea
SMILESCOc1ccc([C@@H](O)CNC(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C16H24N2O5/c1-21-14-4-3-11(9-15(14)22-2)13(19)10-17-16(20)18-12-5-7-23-8-6-12/h3-4,9,12-13,19H,5-8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyASLGXRILBKMFIN-ZDUSSCGKSA-N
MW324.38 g/mol
LogP1.22
Rot. Bonds6

About 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea

1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea (PubChem CID 100678473) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea
PubChem CID100678473
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea
SMILESCOc1ccc([C@@H](O)CNC(=O)NC2CCOCC2)cc1OC
InChIInChI=1S/C16H24N2O5/c1-21-14-4-3-11(9-15(14)22-2)13(19)10-17-16(20)18-12-5-7-23-8-6-12/h3-4,9,12-13,19H,5-8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1
InChIKeyASLGXRILBKMFIN-ZDUSSCGKSA-N
XLogP1.22
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-3-(oxan-4-yl)urea
CID 100678402
1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 99780012
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
1-[(2S)-2-methoxy-2-(3-methoxyphenyl)ethyl]-3-(oxan-4-yl)urea
CID 100678238
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
CID 66750690
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
N'-tert-butyl-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 72717745
3-(cyclopropylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]benzamide
CID 55883630
1-(2-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 99903212
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122023538
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(oxan-4-yl)urea
CID 110622092
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(2-phenoxyethyl)urea
CID 90613676

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea?
The IUPAC name of 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea (CID 100678473) is 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea?
The canonical SMILES for 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea is COc1ccc([C@@H](O)CNC(=O)NC2CCOCC2)cc1OC.
What is the InChIKey of 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea?
The InChIKey is ASLGXRILBKMFIN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-21-14-4-3-11(9-15(14)22-2)13(19)10-17-16(20)18-12-5-7-23-8-6-12/h3-4,9,12-13,19H,5-8,10H2,1-2H3,(H2,17,18,20)/t13-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea?
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea has a molecular weight of 324.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea is sourced from PubChem (CID 100678473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).