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

C18H21N3O3 — CID 118398380

IUPAC1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O3/c22-18(19-13-4-7-15-5-2-1-3-6-15)20-14-12-16-8-10-17(11-9-16)21(23)24/h1-3,5-6,8-11H,4,7,12-14H2,(H2,19,20,22)
InChIKeyKFJVDLBBETWOTM-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.07
Rot. Bonds8

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

1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea (PubChem CID 118398380) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea
PubChem CID118398380
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O3/c22-18(19-13-4-7-15-5-2-1-3-6-15)20-14-12-16-8-10-17(11-9-16)21(23)24/h1-3,5-6,8-11H,4,7,12-14H2,(H2,19,20,22)
InChIKeyKFJVDLBBETWOTM-UHFFFAOYSA-N
XLogP3.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(4-Methylphenyl)-3-(4-phenylbutyl)urea
CID 24818670
1-Phenyl-3-(3-phenylpropyl)urea
CID 280361
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
4,4'-Methylenebis(1-methyl-3-phenylurea)
CID 5228738
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
N-benzyl-N'-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}urea
CID 2958236
N-(1-Methyl-2-phenyl-ethyl)-2-(4-nitro-phenyl)-acetamide
CID 3104541
N-(4-methylphenyl)-N'-(3-phenylpropyl)urea
CID 2237279
1-(2,6-Diisopropyl-phenyl)-3-[1-(4-nitro-phenyl)-cyclopentylmethyl]-urea
CID 11743040
N-propyl-N-4-aminophenylethyl-3-(4-nitrophenyl)propylamine
CID 46212858
1-(4-Chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
CID 110294452
1-[2-(4-Fluorophenyl)ethyl]-3-(4-nitrophenyl)urea
CID 2944578

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea (CID 118398380) is 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea?
The InChIKey is KFJVDLBBETWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(19-13-4-7-15-5-2-1-3-6-15)20-14-12-16-8-10-17(11-9-16)21(23)24/h1-3,5-6,8-11H,4,7,12-14H2,(H2,19,20,22).
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea?
1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea has a molecular weight of 327.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 118398380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).