1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea

C17H28N2O3 — CID 99830646

IUPAC1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)N(C[C@H](C)O)[C@H](C)CO)c(C)c1
InChIInChI=1S/C17H28N2O3/c1-11-6-12(2)16(13(3)7-11)8-18-17(22)19(9-15(5)21)14(4)10-20/h6-7,14-15,20-21H,8-10H2,1-5H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyFGPWSIKTFNKAAF-CABCVRRESA-N
MW308.42 g/mol
LogP1.89
Rot. Bonds6

About 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea

1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea (PubChem CID 99830646) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
PubChem CID99830646
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)N(C[C@H](C)O)[C@H](C)CO)c(C)c1
InChIInChI=1S/C17H28N2O3/c1-11-6-12(2)16(13(3)7-11)8-18-17(22)19(9-15(5)21)14(4)10-20/h6-7,14-15,20-21H,8-10H2,1-5H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyFGPWSIKTFNKAAF-CABCVRRESA-N
XLogP1.89
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea
CID 99830935
2-(hydroxymethyl)-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115187295
(2,4,6-trimethylphenyl)methylcarbamic acid
CID 67124074
3-hydroxy-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 115139004
1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 100659373
2-amino-N-[(2,4,6-trimethylphenyl)methyl]acetamide
CID 82126466
3-oxo-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115176374
2-(aminomethyl)-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butanamide
CID 115187544
N-propyl-2-[(2,4,6-trimethylphenyl)methylamino]propanamide
CID 43221777
2-hydroxy-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 115140912
1-N,1-N,3-trimethyl-2-N-[(2,4,6-trimethylphenyl)methyl]butane-1,2-diamine
CID 61476145
2-amino-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]propanamide
CID 83540532

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea (CID 99830646) is 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The canonical SMILES for 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea is Cc1cc(C)c(CNC(=O)N(C[C@H](C)O)[C@H](C)CO)c(C)c1.
What is the InChIKey of 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
The InChIKey is FGPWSIKTFNKAAF-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N2O3/c1-11-6-12(2)16(13(3)7-11)8-18-17(22)19(9-15(5)21)14(4)10-20/h6-7,14-15,20-21H,8-10H2,1-5H3,(H,18,22)/t14-,15+/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea?
1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea has a molecular weight of 308.42 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea is sourced from PubChem (CID 99830646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).