3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea

C14H20Cl2N2O3 — CID 99829957

IUPAC3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
SMILESCc1cc(Cl)c(NC(=O)N(C[C@H](C)O)[C@@H](C)CO)cc1Cl
InChIInChI=1S/C14H20Cl2N2O3/c1-8-4-12(16)13(5-11(8)15)17-14(21)18(6-10(3)20)9(2)7-19/h4-5,9-10,19-20H,6-7H2,1-3H3,(H,17,21)/t9-,10-/m0/s1
InChIKeyNJMNRGQKOCLFOS-UWVGGRQHSA-N
MW335.23 g/mol
LogP2.90
Rot. Bonds5

About 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea

3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea (PubChem CID 99829957) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
PubChem CID99829957
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
SMILESCc1cc(Cl)c(NC(=O)N(C[C@H](C)O)[C@@H](C)CO)cc1Cl
InChIInChI=1S/C14H20Cl2N2O3/c1-8-4-12(16)13(5-11(8)15)17-14(21)18(6-10(3)20)9(2)7-19/h4-5,9-10,19-20H,6-7H2,1-3H3,(H,17,21)/t9-,10-/m0/s1
InChIKeyNJMNRGQKOCLFOS-UWVGGRQHSA-N
XLogP2.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea with MolForge

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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
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
CID 104727039
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
3-(1,2-dihydroacenaphthylen-5-yl)-1-[(2R)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea
CID 99828874
2-[butan-2-yl-[(2,4,5-trichlorophenyl)carbamoyl]amino]acetic acid
CID 61181583
N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 104727030
1-[(2S)-1-hydroxypropan-2-yl]-1-[(2R)-2-hydroxypropyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 100659359
3-(2-bromo-5-chloro-4-methylphenyl)-1-ethyl-1-methylurea
CID 104724220
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)-2-methylpropanamide
CID 104727045

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
The IUPAC name of 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea (CID 99829957) is 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea.
What is the SMILES notation for 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
The canonical SMILES for 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea is Cc1cc(Cl)c(NC(=O)N(C[C@H](C)O)[C@@H](C)CO)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
The InChIKey is NJMNRGQKOCLFOS-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3/c1-8-4-12(16)13(5-11(8)15)17-14(21)18(6-10(3)20)9(2)7-19/h4-5,9-10,19-20H,6-7H2,1-3H3,(H,17,21)/t9-,10-/m0/s1.
What are the key properties of 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea?
3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea has a molecular weight of 335.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methylphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-1-[(2S)-2-hydroxypropyl]urea is sourced from PubChem (CID 99829957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).