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

C11H16N4O3 — CID 2954811

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea
SMILESCN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c1-14(2)8-7-12-11(16)13-9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H2,12,13,16)
InChIKeyANYKFKPTBDXMID-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.28
Rot. Bonds5

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

1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea (PubChem CID 2954811) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea
PubChem CID2954811
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea
SMILESCN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N4O3/c1-14(2)8-7-12-11(16)13-9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H2,12,13,16)
InChIKeyANYKFKPTBDXMID-UHFFFAOYSA-N
XLogP1.28
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.28
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

4,4'-Dinitrocarbanilide
CID 9509
N-Ethyl-4-nitroaniline
CID 19318
N-Cyclohexyl-N'-(4-(dimethylamino)phenyl)urea
CID 844453
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
1-Ethyl-3-phenylurea
CID 12115
N,N-Diethyl-N'-phenylurea
CID 13906
N-(2-Nitrophenyl)-N'-[3-(1-pyrrolidinyl)propyl]urea
CID 2968203
N1-(4-nitrophenyl)ethane-1,2-diamine hydrochloride
CID 11148662
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
AK-968/41026801
CID 2896320
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
Benzenamine, N-(2-methyl-2-nitropropyl)-4-nitroso-
CID 90510

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea (CID 2954811) is 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea is CN(C)CCNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea?
The InChIKey is ANYKFKPTBDXMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-14(2)8-7-12-11(16)13-9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea?
1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea has a molecular weight of 252.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2954811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).