1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea

C17H20N4O3 — CID 42919236

IUPAC1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea
SMILESCN(C)CC(NC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)12-15(13-8-4-3-5-9-13)19-17(22)18-14-10-6-7-11-16(14)21(23)24/h3-11,15H,12H2,1-2H3,(H2,18,19,22)
InChIKeyRZKLPHHHUZTRCV-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.02
Rot. Bonds6

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

1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea (PubChem CID 42919236) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea
PubChem CID42919236
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea
SMILESCN(C)CC(NC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)12-15(13-8-4-3-5-9-13)19-17(22)18-14-10-6-7-11-16(14)21(23)24/h3-11,15H,12H2,1-2H3,(H2,18,19,22)
InChIKeyRZKLPHHHUZTRCV-UHFFFAOYSA-N
XLogP3.02
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.02
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)-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 86910236
(2R)-2-[(2-nitrophenyl)carbamoylamino]-N,2-diphenylacetamide
CID 51957864
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-methylhexan-2-yl)urea
CID 78881535
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
1-[4-(4-hydroxyphenyl)butan-2-yl]-3-(2-nitrophenyl)urea
CID 46513800
2-amino-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 61248731
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(2-ethylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895839

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea (CID 42919236) is 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea is CN(C)CC(NC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea?
The InChIKey is RZKLPHHHUZTRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(2)12-15(13-8-4-3-5-9-13)19-17(22)18-14-10-6-7-11-16(14)21(23)24/h3-11,15H,12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea?
1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea has a molecular weight of 328.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 42919236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).