1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea

C16H17N3O4 — CID 108883021

IUPAC1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c20-16(18-14-9-4-5-10-15(14)19(21)22)17-11-6-12-23-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,17,18,20)
InChIKeyUOPISYRVXGTPLL-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.19
Rot. Bonds7

About 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea

1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea (PubChem CID 108883021) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
PubChem CID108883021
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c20-16(18-14-9-4-5-10-15(14)19(21)22)17-11-6-12-23-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,17,18,20)
InChIKeyUOPISYRVXGTPLL-UHFFFAOYSA-N
XLogP3.19
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-nitroanilino)-N-(3-phenoxypropyl)propanamide
CID 51328724
8-[(2-nitrophenyl)carbamoylamino]octanoic acid
CID 15858542
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-(2-nitrophenyl)-3-propylurea
CID 31682023
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8514684
1-(2-methylsulfanylphenyl)-3-(2-phenoxyethyl)urea
CID 86987075
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
1-[(2-ethylphenoxy)methyl]-3-(2-nitrophenyl)urea
CID 108893161
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417801
1-(2,4-dimethoxyphenyl)-3-(3-phenoxypropyl)urea
CID 108883150
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea?
The IUPAC name of 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea (CID 108883021) is 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea is O=C(NCCCOc1ccccc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea?
The InChIKey is UOPISYRVXGTPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-16(18-14-9-4-5-10-15(14)19(21)22)17-11-6-12-23-13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2,(H2,17,18,20).
What are the key properties of 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea?
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea has a molecular weight of 315.33 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 108883021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).