1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea

C20H28N2O — CID 2873785

IUPAC1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
SMILESCC12CC3CC(C)(C1)CC(CNC(=O)Nc1ccccc1)(C3)C2
InChIInChI=1S/C20H28N2O/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(23)22-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H2,21,22,23)
InChIKeyAWFPJXMTBLIVOQ-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.80
Rot. Bonds3

About 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea

1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea (PubChem CID 2873785) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
PubChem CID2873785
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea
SMILESCC12CC3CC(C)(C1)CC(CNC(=O)Nc1ccccc1)(C3)C2
InChIInChI=1S/C20H28N2O/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(23)22-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H2,21,22,23)
InChIKeyAWFPJXMTBLIVOQ-UHFFFAOYSA-N
XLogP4.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[(3R,5R)-3,5-dimethyl-1-adamantyl]methyl]benzamide
CID 98095522
1-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
CID 98113298
N-phenyl-1-[phenylcarbamoyl-[(5S,7R)-3-[(phenylcarbamoylamino)methyl]-1-adamantyl]phosphanyl]formamide
CID 2305131
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
1-(1-adamantylmethyl)-3-(4-ethylphenyl)urea
CID 108870369
2-(3,5-dimethyl-1-adamantyl)acetic acid
CID 4067589
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
4-(1-adamantylmethylcarbamoylamino)benzamide
CID 108870439
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
N-(3-acetamidophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 17168267

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea?
The IUPAC name of 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea (CID 2873785) is 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea is CC12CC3CC(C)(C1)CC(CNC(=O)Nc1ccccc1)(C3)C2.
What is the InChIKey of 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea?
The InChIKey is AWFPJXMTBLIVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-18-8-15-9-19(2,11-18)13-20(10-15,12-18)14-21-17(23)22-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea?
1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea has a molecular weight of 312.46 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-adamantyl)methyl]-3-phenylurea is sourced from PubChem (CID 2873785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).