1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea

C25H35N3O4 — CID 176882006

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NC1CCC(Oc4ccc([N+](=O)[O-])cc4)CC1)(C3)C2
InChIInChI=1S/C25H35N3O4/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)27-22(29)26-18-3-7-20(8-4-18)32-21-9-5-19(6-10-21)28(30)31/h5-6,9-10,17-18,20H,3-4,7-8,11-16H2,1-2H3,(H2,26,27,29)
InChIKeyDHLAJFILIUYVOT-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.33
Rot. Bonds5

About 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea

1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea (PubChem CID 176882006) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
PubChem CID176882006
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NC1CCC(Oc4ccc([N+](=O)[O-])cc4)CC1)(C3)C2
InChIInChI=1S/C25H35N3O4/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)27-22(29)26-18-3-7-20(8-4-18)32-21-9-5-19(6-10-21)28(30)31/h5-6,9-10,17-18,20H,3-4,7-8,11-16H2,1-2H3,(H2,26,27,29)
InChIKeyDHLAJFILIUYVOT-UHFFFAOYSA-N
XLogP5.33
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.33
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-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 59053633
4-(4-nitrophenoxy)piperidine;hydrochloride
CID 22591401
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
3-[4-(1-adamantylcarbamoylamino)cyclohexyl]oxybenzoic acid
CID 16757353
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
1-[4-[[2-(benzylsulfonylamino)-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 176900384
N-[(3S,5S)-3,5-dimethyl-1-adamantyl]-4-ethoxy-3-nitrobenzamide
CID 98182397
N,N-dimethyl-4-(4-nitrophenoxy)cyclohexan-1-amine
CID 176696770
tert-butyl 4-(4-nitrophenoxy)piperidine-1-carboxylate;4-(4-nitrophenoxy)piperidine
CID 161229306
4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024228
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea (CID 176882006) is 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea is CC12CC3CC(C)(C1)CC(NC(=O)NC1CCC(Oc4ccc([N+](=O)[O-])cc4)CC1)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
The InChIKey is DHLAJFILIUYVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-23-11-17-12-24(2,14-23)16-25(13-17,15-23)27-22(29)26-18-3-7-20(8-4-18)32-21-9-5-19(6-10-21)28(30)31/h5-6,9-10,17-18,20H,3-4,7-8,11-16H2,1-2H3,(H2,26,27,29).
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea?
1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea has a molecular weight of 441.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-[4-(4-nitrophenoxy)cyclohexyl]urea is sourced from PubChem (CID 176882006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).