1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea

C23H31N3O4 — CID 16756172

IUPAC1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O4/c27-22(25-23-12-15-9-16(13-23)11-17(10-15)14-23)24-18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)26(28)29/h3-4,7-8,15-18,20H,1-2,5-6,9-14H2,(H2,24,25,27)
InChIKeyNPYZUFBXIOMPMN-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.55
Rot. Bonds5

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

1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea (PubChem CID 16756172) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
PubChem CID16756172
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
SMILESO=C(NC1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O4/c27-22(25-23-12-15-9-16(13-23)11-17(10-15)14-23)24-18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)26(28)29/h3-4,7-8,15-18,20H,1-2,5-6,9-14H2,(H2,24,25,27)
InChIKeyNPYZUFBXIOMPMN-UHFFFAOYSA-N
XLogP4.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Adamantyl)-3-(4-methoxyphenyl)urea
CID 23581964
1-Adamantan-1-yl-3-{4-[2-(2-ethoxyethoxy)ethoxy]phenyl}urea
CID 23631654
N-1-adamantyl-N'-(4-ethoxyphenyl)urea
CID 3555858
2-Oxo-4,6-diphenyl-5-(4-nitrophenoxy)-1,2,3,4-tetrahydropyrimidine
CID 619303
N-[4-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]cyclohexyl]oxyphenyl]propanamide
CID 176093744
N-[4-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]cyclohexyl]oxyphenyl]acetamide
CID 176093877
N-(1-adamantylcarbamoyl)-2-(2-fluoro-4-nitrophenoxy)acetamide
CID 60458816
N-2-adamantyl-2-(2-nitrophenoxy)acetamide
CID 893807
2-(4-nitrophenoxy)-N-(tricyclo[3.3.1.1~3,7~]dec-2-yl)acetamide
CID 2194042
N-(1-adamantyl)-2-(4-nitrophenoxy)acetamide
CID 4212692
4-(4-Nitrophenyl)-6-(3-phenoxyphenyl)-1,6-dihydropyrimidin-2-ol
CID 129901260
N-[4-[4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]cyclohexyl]oxyphenyl]-2-methylbutanamide
CID 178310708

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea (CID 16756172) is 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea is O=C(NC1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The InChIKey is NPYZUFBXIOMPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c27-22(25-23-12-15-9-16(13-23)11-17(10-15)14-23)24-18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)26(28)29/h3-4,7-8,15-18,20H,1-2,5-6,9-14H2,(H2,24,25,27).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea has a molecular weight of 413.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea is sourced from PubChem (CID 16756172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).