1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea

C26H32N2O2 — CID 90600235

IUPAC1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea
SMILESCOC1(CNC(=O)NC(c2ccccc2)c2ccccc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H32N2O2/c1-30-26(22-13-18-12-19(15-22)16-23(26)14-18)17-27-25(29)28-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,18-19,22-24H,12-17H2,1H3,(H2,27,28,29)
InChIKeyMCOJDNKXXNEMBF-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.92
Rot. Bonds6

About 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea

1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea (PubChem CID 90600235) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea
PubChem CID90600235
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea
SMILESCOC1(CNC(=O)NC(c2ccccc2)c2ccccc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C26H32N2O2/c1-30-26(22-13-18-12-19(15-22)16-23(26)14-18)17-27-25(29)28-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,18-19,22-24H,12-17H2,1H3,(H2,27,28,29)
InChIKeyMCOJDNKXXNEMBF-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-3-[(2-methoxy-2-adamantyl)methyl]urea
CID 90624370
N-[(2-methoxy-2-adamantyl)methyl]-2-phenoxybenzamide
CID 90600227
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
3-fluoro-N-[(2-methoxy-2-adamantyl)methyl]benzamide
CID 90624072
2-(2-chloro-6-fluorophenyl)-N-[(2-methoxy-2-adamantyl)methyl]acetamide
CID 72719733
3,5-dimethoxy-N-[(2-methoxy-2-adamantyl)methyl]benzamide
CID 90624121
1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
2-(benzhydrylcarbamoylamino)acetic acid
CID 43445708
1-benzhydryl-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 41328052
1-benzhydryl-3-prop-2-ynylurea
CID 41304336
1-benzhydryl-3-octadecylurea
CID 142646590

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea (CID 90600235) is 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea is COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea?
The InChIKey is MCOJDNKXXNEMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-30-26(22-13-18-12-19(15-22)16-23(26)14-18)17-27-25(29)28-24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,18-19,22-24H,12-17H2,1H3,(H2,27,28,29).
What are the key properties of 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea?
1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea has a molecular weight of 404.55 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2-methoxy-2-adamantyl)methyl]urea is sourced from PubChem (CID 90600235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).