1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea

C21H28ClN3O3 — CID 5173560

IUPAC1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
SMILESCc1cc(OCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C)c1Cl
InChIInChI=1S/C21H28ClN3O3/c1-12-3-17(4-13(2)19(12)22)28-11-18(26)24-25-20(27)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyQEOCUEJKHWZCOL-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.63
Rot. Bonds4

About 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea

1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea (PubChem CID 5173560) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
PubChem CID5173560
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea
SMILESCc1cc(OCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C)c1Cl
InChIInChI=1S/C21H28ClN3O3/c1-12-3-17(4-13(2)19(12)22)28-11-18(26)24-25-20(27)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyQEOCUEJKHWZCOL-UHFFFAOYSA-N
XLogP3.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7707186
N-(2-adamantyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 2268550
N-(1-adamantyl)-2-(4-bromo-2,5-dimethylphenoxy)acetamide
CID 5022507
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-ethoxyacetohydrazide
CID 17140821
N-(1-adamantyl)-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7945278
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenylurea
CID 732370
(1S,2S,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289428
(1R,2S,3S,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51390926
2-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylate
CID 4064316
N-(4-bromo-2,6-dimethylphenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 2294565
1-(1-adamantyl)-3-(2-chloro-4,6-dimethylphenyl)urea
CID 108896066
(1S,2R,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100687978

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea (CID 5173560) is 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea is Cc1cc(OCC(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)cc(C)c1Cl.
What is the InChIKey of 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea?
The InChIKey is QEOCUEJKHWZCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-12-3-17(4-13(2)19(12)22)28-11-18(26)24-25-20(27)23-21-8-14-5-15(9-21)7-16(6-14)10-21/h3-4,14-16H,5-11H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea?
1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea has a molecular weight of 405.93 g/mol, XLogP of 3.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]urea is sourced from PubChem (CID 5173560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).