1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea

C17H23N3O5 — CID 19773195

IUPAC1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
SMILESO=Cc1cc(OCCCNC(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c21-12-13-11-15(7-8-16(13)20(23)24)25-10-4-9-18-17(22)19-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,18,19,22)
InChIKeyINSHHJHKRWLQBJ-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.81
Rot. Bonds8

About 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea

1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea (PubChem CID 19773195) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
PubChem CID19773195
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea
SMILESO=Cc1cc(OCCCNC(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O5/c21-12-13-11-15(7-8-16(13)20(23)24)25-10-4-9-18-17(22)19-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,18,19,22)
InChIKeyINSHHJHKRWLQBJ-UHFFFAOYSA-N
XLogP2.81
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-cyclohexyl-3-[3-[3-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenoxy]propyl]urea
CID 19773210
N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
5-(2-chloroethoxy)-2-nitrobenzaldehyde
CID 14177143
1-[2-(4-bromophenoxy)ethyl]-3-cyclohexylurea
CID 47467269
methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
CID 88661428
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
1-cyclopentyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974844
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
4-(3-formyl-4-nitrophenoxy)-N-(2-methylpiperazin-1-yl)butanamide
CID 88601846
2-(3-chloro-4-nitrophenoxy)-N-cyclohexylacetamide
CID 78977054
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea (CID 19773195) is 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea is O=Cc1cc(OCCCNC(=O)NC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea?
The InChIKey is INSHHJHKRWLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c21-12-13-11-15(7-8-16(13)20(23)24)25-10-4-9-18-17(22)19-14-5-2-1-3-6-14/h7-8,11-12,14H,1-6,9-10H2,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea?
1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea has a molecular weight of 349.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(3-formyl-4-nitrophenoxy)propyl]urea is sourced from PubChem (CID 19773195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).