1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea

C15H24N2O4 — CID 99780012

IUPAC1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
SMILESCOc1ccc([C@@H](O)CNC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C15H24N2O4/c1-15(2,3)17-14(19)16-9-11(18)10-6-7-12(20-4)13(8-10)21-5/h6-8,11,18H,9H2,1-5H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyMTIAKIMVORGUJG-NSHDSACASA-N
MW296.37 g/mol
LogP1.83
Rot. Bonds5

About 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea

1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea (PubChem CID 99780012) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
PubChem CID99780012
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
SMILESCOc1ccc([C@@H](O)CNC(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C15H24N2O4/c1-15(2,3)17-14(19)16-9-11(18)10-6-7-12(20-4)13(8-10)21-5/h6-8,11,18H,9H2,1-5H3,(H2,16,17,19)/t11-/m0/s1
InChIKeyMTIAKIMVORGUJG-NSHDSACASA-N
XLogP1.83
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-tert-butyl-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 72717745
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
N'-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613622
1-(2-chlorophenyl)-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea
CID 99903212
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 99903169
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(2-methoxyphenyl)oxamide
CID 90613594
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-(2,5-dimethylphenyl)oxamide
CID 90613591
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(oxan-4-yl)urea
CID 100678473
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(2-phenoxyethyl)urea
CID 90613676
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
N-[2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82314341

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea (CID 99780012) is 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea is COc1ccc([C@@H](O)CNC(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea?
The InChIKey is MTIAKIMVORGUJG-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(2,3)17-14(19)16-9-11(18)10-6-7-12(20-4)13(8-10)21-5/h6-8,11,18H,9H2,1-5H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea?
1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea has a molecular weight of 296.37 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]urea is sourced from PubChem (CID 99780012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).