1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea

C21H28N2O3 — CID 90535988

IUPAC1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOc2ccccc21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c24-19(23-20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(25)5-6-26-18-4-2-1-3-17(18)21/h1-4,14-16,25H,5-13H2,(H2,22,23,24)
InChIKeyHTSMKLWURFJMRS-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.92
Rot. Bonds3

About 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea

1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea (PubChem CID 90535988) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
PubChem CID90535988
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea
SMILESO=C(NCC1(O)CCOc2ccccc21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O3/c24-19(23-20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(25)5-6-26-18-4-2-1-3-17(18)21/h1-4,14-16,25H,5-13H2,(H2,22,23,24)
InChIKeyHTSMKLWURFJMRS-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea (CID 90535988) is 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea is O=C(NCC1(O)CCOc2ccccc21)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea?
The InChIKey is HTSMKLWURFJMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-19(23-20-10-14-7-15(11-20)9-16(8-14)12-20)22-13-21(25)5-6-26-18-4-2-1-3-17(18)21/h1-4,14-16,25H,5-13H2,(H2,22,23,24).
What are the key properties of 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea?
1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea has a molecular weight of 356.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]urea is sourced from PubChem (CID 90535988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).