1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea

C22H31N3O2 — CID 91629831

IUPAC1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
SMILESO=C(NC(c1cccnc1)C1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O2/c26-21(25-22-11-15-8-16(12-22)10-17(9-15)13-22)24-20(18-3-6-27-7-4-18)19-2-1-5-23-14-19/h1-2,5,14-18,20H,3-4,6-13H2,(H2,24,25,26)
InChIKeyHQJCDNMNLUZVLI-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.82
Rot. Bonds4

About 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea

1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea (PubChem CID 91629831) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
PubChem CID91629831
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea
SMILESO=C(NC(c1cccnc1)C1CCOCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31N3O2/c26-21(25-22-11-15-8-16(12-22)10-17(9-15)13-22)24-20(18-3-6-27-7-4-18)19-2-1-5-23-14-19/h1-2,5,14-18,20H,3-4,6-13H2,(H2,24,25,26)
InChIKeyHQJCDNMNLUZVLI-UHFFFAOYSA-N
XLogP3.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]pyrazine-2-carboxamide
CID 100699381
2-bromo-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629797
(E)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-3-phenylprop-2-enamide
CID 100699545
2-benzylsulfanyl-N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 100699932
N-[(R)-oxan-4-yl(pyridin-3-yl)methyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 100701151
2-benzylsulfanyl-N-[oxan-4-yl(pyridin-3-yl)methyl]acetamide
CID 91629752
1-methyl-N-[oxan-4-yl(pyridin-3-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 91629784
1-[cyclopropyl(pyridin-3-yl)methyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopropyl]urea
CID 138023021
N-[oxan-4-yl(pyridin-3-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 91629823
3-fluoro-4-methoxy-N-[oxan-4-yl(pyridin-3-yl)methyl]benzamide
CID 91629820
3-(2-chloro-6-fluorophenyl)-N-[oxan-4-yl(pyridin-3-yl)methyl]propanamide
CID 91629768
(R)-oxan-4-yl(pyridin-3-yl)methanamine
CID 15549943

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea (CID 91629831) is 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea is O=C(NC(c1cccnc1)C1CCOCC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
The InChIKey is HQJCDNMNLUZVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c26-21(25-22-11-15-8-16(12-22)10-17(9-15)13-22)24-20(18-3-6-27-7-4-18)19-2-1-5-23-14-19/h1-2,5,14-18,20H,3-4,6-13H2,(H2,24,25,26).
What are the key properties of 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea?
1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea has a molecular weight of 369.51 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[oxan-4-yl(pyridin-3-yl)methyl]urea is sourced from PubChem (CID 91629831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).