1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea

C15H16N4O3 — CID 108894740

IUPAC1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N4O3/c1-18(2)13-8-6-11(7-9-13)16-15(20)17-12-4-3-5-14(10-12)19(21)22/h3-10H,1-2H3,(H2,16,17,20)
InChIKeyPTGCNCYLWLBMRP-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.30
Rot. Bonds4

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

1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea (PubChem CID 108894740) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea
PubChem CID108894740
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea
SMILESCN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N4O3/c1-18(2)13-8-6-11(7-9-13)16-15(20)17-12-4-3-5-14(10-12)19(21)22/h3-10H,1-2H3,(H2,16,17,20)
InChIKeyPTGCNCYLWLBMRP-UHFFFAOYSA-N
XLogP3.30
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nicarbazin
CID 9507
4,4'-Dinitrocarbanilide
CID 9509
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1-(4-Nitrophenyl)-3-phenylurea
CID 233601
1,1-Diethyl-3-(4-nitrophenyl)urea
CID 270326
(4-Nitrophenyl)urea
CID 313520
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
1-Cyclohexyl-3-(4-nitrophenyl)urea
CID 4299916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea (CID 108894740) is 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea is CN(C)c1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea?
The InChIKey is PTGCNCYLWLBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-18(2)13-8-6-11(7-9-13)16-15(20)17-12-4-3-5-14(10-12)19(21)22/h3-10H,1-2H3,(H2,16,17,20).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea?
1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea has a molecular weight of 300.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 108894740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).