1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea

C17H18FN3O4 — CID 97087452

IUPAC1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
SMILESC[C@@](O)(CNC(=O)NCc1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-17(23,13-6-8-14(18)9-7-13)11-20-16(22)19-10-12-4-2-3-5-15(12)21(24)25/h2-9,23H,10-11H2,1H3,(H2,19,20,22)/t17-/m1/s1
InChIKeyITVOLAWUMPDAEY-QGZVFWFLSA-N
MW347.35 g/mol
LogP2.44
Rot. Bonds6

About 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea

1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea (PubChem CID 97087452) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
PubChem CID97087452
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
SMILESC[C@@](O)(CNC(=O)NCc1ccccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-17(23,13-6-8-14(18)9-7-13)11-20-16(22)19-10-12-4-2-3-5-15(12)21(24)25/h2-9,23H,10-11H2,1H3,(H2,19,20,22)/t17-/m1/s1
InChIKeyITVOLAWUMPDAEY-QGZVFWFLSA-N
XLogP2.44
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.44
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

1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
CID 114328572
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
(2-nitrophenyl)methylcarbamic acid
CID 18621803
1-(2-hydroxy-2-phenylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 121112095
1-[(2R)-2-hydroxy-2-phenylpropyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 96548923
2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 107348064
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]benzamide
CID 78891109
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2,2,3,3-tetrafluoro-N-[(2-nitrophenyl)methyl]propanamide
CID 103732939

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea (CID 97087452) is 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea is C[C@@](O)(CNC(=O)NCc1ccccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea?
The InChIKey is ITVOLAWUMPDAEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-17(23,13-6-8-14(18)9-7-13)11-20-16(22)19-10-12-4-2-3-5-15(12)21(24)25/h2-9,23H,10-11H2,1H3,(H2,19,20,22)/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea?
1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea has a molecular weight of 347.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea is sourced from PubChem (CID 97087452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).