1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea

C17H20N4O3 — CID 86910236

IUPAC1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
SMILESCN(C)CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)12-16(13-6-4-3-5-7-13)19-17(22)18-14-8-10-15(11-9-14)21(23)24/h3-11,16H,12H2,1-2H3,(H2,18,19,22)
InChIKeyXPFNUXJQPHWXAK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea

1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea (PubChem CID 86910236) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
PubChem CID86910236
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea
SMILESCN(C)CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-20(2)12-16(13-6-4-3-5-7-13)19-17(22)18-14-8-10-15(11-9-14)21(23)24/h3-11,16H,12H2,1-2H3,(H2,18,19,22)
InChIKeyXPFNUXJQPHWXAK-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-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 97001130
1-[2-(dimethylamino)-1-phenylethyl]-3-(2-nitrophenyl)urea
CID 42919236
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-1-phenylethyl]urea
CID 24528764
N-[2-(dimethylamino)-1-phenylethyl]-3-(phenylcarbamoylamino)propanamide
CID 24504307
1-[(1S)-2-(diethylamino)-1-phenylethyl]-3-phenylurea
CID 8933297
(3S)-3-(3-nitrophenyl)-3-(phenylcarbamoylamino)propanoic acid
CID 946506
3-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-(1-phenylethyl)pentanamide
CID 42703995
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
1-[2-(dimethylamino)-1-phenylethyl]-3-(5-methylhexan-2-yl)urea
CID 78881535
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea (CID 86910236) is 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea is CN(C)CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea?
The InChIKey is XPFNUXJQPHWXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(2)12-16(13-6-4-3-5-7-13)19-17(22)18-14-8-10-15(11-9-14)21(23)24/h3-11,16H,12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[2-(dimethylamino)-1-phenylethyl]-3-(4-nitrophenyl)urea?
1-[2-(dimethylamino)-1-phenylethyl]-3-(4-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-(4-nitrophenyl)urea is sourced from PubChem (CID 86910236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).