1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea

C22H29N3O3 — CID 44582457

IUPAC1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)N2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O3/c26-20(25-4-6-28-7-5-25)18-2-1-3-19(11-18)23-21(27)24-22-12-15-8-16(13-22)10-17(9-15)14-22/h1-3,11,15-17H,4-10,12-14H2,(H2,23,24,27)
InChIKeyJVVHYRNBCCAVGI-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.25
Rot. Bonds3

About 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea

1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea (PubChem CID 44582457) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea
PubChem CID44582457
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea
SMILESO=C(Nc1cccc(C(=O)N2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O3/c26-20(25-4-6-28-7-5-25)18-2-1-3-19(11-18)23-21(27)24-22-12-15-8-16(13-22)10-17(9-15)14-22/h1-3,11,15-17H,4-10,12-14H2,(H2,23,24,27)
InChIKeyJVVHYRNBCCAVGI-UHFFFAOYSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea (CID 44582457) is 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea is O=C(Nc1cccc(C(=O)N2CCOCC2)c1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea?
The InChIKey is JVVHYRNBCCAVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-20(25-4-6-28-7-5-25)18-2-1-3-19(11-18)23-21(27)24-22-12-15-8-16(13-22)10-17(9-15)14-22/h1-3,11,15-17H,4-10,12-14H2,(H2,23,24,27).
What are the key properties of 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea?
1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea has a molecular weight of 383.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[3-(morpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 44582457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).