1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea

C18H22N4O3 — CID 31772940

IUPAC1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
SMILESCN(C)[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C18H22N4O3/c1-21(2)17(11-14-7-4-3-5-8-14)13-19-18(23)20-15-9-6-10-16(12-15)22(24)25/h3-10,12,17H,11,13H2,1-2H3,(H2,19,20,23)/t17-/m1/s1
InChIKeyJRBQXAGCXFXYDM-QGZVFWFLSA-N
MW342.40 g/mol
LogP2.89
Rot. Bonds7

About 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea

1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea (PubChem CID 31772940) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
PubChem CID31772940
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
SMILESCN(C)[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1
InChIInChI=1S/C18H22N4O3/c1-21(2)17(11-14-7-4-3-5-8-14)13-19-18(23)20-15-9-6-10-16(12-15)22(24)25/h3-10,12,17H,11,13H2,1-2H3,(H2,19,20,23)/t17-/m1/s1
InChIKeyJRBQXAGCXFXYDM-QGZVFWFLSA-N
XLogP2.89
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
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-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936
1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
1-[2-(dimethylamino)-3-phenylpropyl]-3-naphthalen-1-ylurea
CID 18153434
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-(3-nitrophenyl)-3-(phenoxymethyl)urea
CID 108888832
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
1-[2-(1,3-dioxoisoindol-2-yl)-2-phenylethyl]-3-(3-nitrophenyl)urea
CID 50740594
1-(2-benzylphenyl)-3-(3-nitrophenyl)urea
CID 17267452
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 108901627

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea (CID 31772940) is 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea is CN(C)[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)Cc1ccccc1.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea?
The InChIKey is JRBQXAGCXFXYDM-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21(2)17(11-14-7-4-3-5-8-14)13-19-18(23)20-15-9-6-10-16(12-15)22(24)25/h3-10,12,17H,11,13H2,1-2H3,(H2,19,20,23)/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea?
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea has a molecular weight of 342.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 31772940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).