3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea

C14H21BrN2O3 — CID 99830935

IUPAC3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea
SMILESC[C@H](CO)N(C[C@@H](C)O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O3/c1-10(9-18)17(8-11(2)19)14(20)16-7-12-3-5-13(15)6-4-12/h3-6,10-11,18-19H,7-9H2,1-2H3,(H,16,20)/t10-,11-/m1/s1
InChIKeyZVYXITQMMHFUQG-GHMZBOCLSA-N
MW345.24 g/mol
LogP1.72
Rot. Bonds6

About 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea

3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea (PubChem CID 99830935) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea
PubChem CID99830935
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea
SMILESC[C@H](CO)N(C[C@@H](C)O)C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O3/c1-10(9-18)17(8-11(2)19)14(20)16-7-12-3-5-13(15)6-4-12/h3-6,10-11,18-19H,7-9H2,1-2H3,(H,16,20)/t10-,11-/m1/s1
InChIKeyZVYXITQMMHFUQG-GHMZBOCLSA-N
XLogP1.72
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 99830646
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
3-[(4-bromophenyl)methyl]-1-butyl-1-(2-hydroxyethyl)urea
CID 111106652
N-[(4-bromophenyl)methyl]butanamide
CID 22503328
2-[(4-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61194395
4-bromo-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
CID 146272515
1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 100659373
2-[(4-bromophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107208
3-(1,2-dihydroacenaphthylen-5-yl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
CID 99828874
2-[(4-bromophenyl)methylamino]-N-pentan-3-ylacetamide
CID 54957107
1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
CID 75382274
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea (CID 99830935) is 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea is C[C@H](CO)N(C[C@@H](C)O)C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea?
The InChIKey is ZVYXITQMMHFUQG-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-10(9-18)17(8-11(2)19)14(20)16-7-12-3-5-13(15)6-4-12/h3-6,10-11,18-19H,7-9H2,1-2H3,(H,16,20)/t10-,11-/m1/s1.
What are the key properties of 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea?
3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea has a molecular weight of 345.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]urea is sourced from PubChem (CID 99830935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).