1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea

C25H37N3O3 — CID 70692218

IUPAC1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O3/c29-24(27-25-16-19-13-20(17-25)15-21(14-19)18-25)26-22-3-5-23(6-4-22)31-10-2-1-7-28-8-11-30-12-9-28/h3-6,19-21H,1-2,7-18H2,(H2,26,27,29)
InChIKeyPBBDXSHCVQRXHH-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.27
Rot. Bonds8

About 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea

1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea (PubChem CID 70692218) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea
PubChem CID70692218
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea
SMILESO=C(Nc1ccc(OCCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H37N3O3/c29-24(27-25-16-19-13-20(17-25)15-21(14-19)18-25)26-22-3-5-23(6-4-22)31-10-2-1-7-28-8-11-30-12-9-28/h3-6,19-21H,1-2,7-18H2,(H2,26,27,29)
InChIKeyPBBDXSHCVQRXHH-UHFFFAOYSA-N
XLogP4.27
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-[3-(3-morpholin-4-ylpropoxy)phenyl]urea
CID 25014955
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[4-(3-morpholin-4-ylpropoxy)phenyl]acetamide
CID 145480495
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25015279
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
2-(1-adamantyl)-2-hydroxy-N-[3-(3-morpholin-4-ylpropoxy)phenyl]acetamide
CID 44590856
N-[4-(2-morpholin-4-ylethoxy)phenyl]-2-(oxetan-3-yl)acetamide
CID 167978203
cis-(1S,3S)-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-propoxycyclohexane-1-carboxamide
CID 100715258
2-cyclopropyl-2-methoxy-N-[4-(3-morpholin-4-ylpropoxy)phenyl]propanamide
CID 133246232
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100732921
2-(1-adamantyl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]butanamide
CID 68977864
1-(4-fluorophenyl)-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclopentane-1-carboxamide
CID 100664752

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea (CID 70692218) is 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea is O=C(Nc1ccc(OCCCCN2CCOCC2)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea?
The InChIKey is PBBDXSHCVQRXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c29-24(27-25-16-19-13-20(17-25)15-21(14-19)18-25)26-22-3-5-23(6-4-22)31-10-2-1-7-28-8-11-30-12-9-28/h3-6,19-21H,1-2,7-18H2,(H2,26,27,29).
What are the key properties of 1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea?
1-(1-adamantyl)-3-[4-(4-morpholin-4-ylbutoxy)phenyl]urea has a molecular weight of 427.59 g/mol, XLogP of 4.27, 8 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-morpholin-4-ylbutoxy)phenyl]urea is sourced from PubChem (CID 70692218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).