1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea

C16H17N3O4 — CID 108883092

IUPAC1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c20-16(18-13-7-9-14(10-8-13)19(21)22)17-11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2,(H2,17,18,20)
InChIKeyCSNQMTNCYMRCOO-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.19
Rot. Bonds7

About 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea

1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea (PubChem CID 108883092) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
PubChem CID108883092
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
SMILESO=C(NCCCOc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c20-16(18-13-7-9-14(10-8-13)19(21)22)17-11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2,(H2,17,18,20)
InChIKeyCSNQMTNCYMRCOO-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

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-(2-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883021
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-fluorophenyl)-3-(2-phenoxyethyl)urea
CID 27870148
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
1-[3-(4-tert-butylphenoxy)propyl]-3-(3-nitrophenyl)urea
CID 108882747
1-(4-phenylphenyl)-3-(3-pyridin-4-yloxypropyl)urea
CID 166219931

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea?
The IUPAC name of 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea (CID 108883092) is 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea is O=C(NCCCOc1ccccc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea?
The InChIKey is CSNQMTNCYMRCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-16(18-13-7-9-14(10-8-13)19(21)22)17-11-4-12-23-15-5-2-1-3-6-15/h1-3,5-10H,4,11-12H2,(H2,17,18,20).
What are the key properties of 1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea?
1-(4-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-(4-nitrophenyl)-3-(3-phenoxypropyl)urea is sourced from PubChem (CID 108883092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).