1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea

C16H17N3O4 — CID 75518134

IUPAC1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NCC(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-11-9-13(7-8-14(11)19(22)23)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21)
InChIKeyRTRSHXSIRKZUBE-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.76
Rot. Bonds5

About 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea

1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 75518134) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
PubChem CID75518134
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NCC(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-11-9-13(7-8-14(11)19(22)23)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21)
InChIKeyRTRSHXSIRKZUBE-UHFFFAOYSA-N
XLogP2.76
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
1-(3,4-dimethylphenyl)-3-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 51944062
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
(1S)-2-(3-methyl-4-nitroanilino)-1-pyridin-4-ylethanol
CID 97325892
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
1-(4-chlorophenyl)-3-(2-hydroxy-2-phenylethyl)urea
CID 15933957
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
N-(2-methoxy-2-phenylethyl)-3-methyl-4-nitroaniline
CID 78895934
1-(4-ethoxyphenyl)-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 95157706
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea (CID 75518134) is 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)NCC(O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is RTRSHXSIRKZUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11-9-13(7-8-14(11)19(22)23)18-16(21)17-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,17,18,21).
What are the key properties of 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea?
1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 75518134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).