1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea

C20H26N2O2 — CID 71595179

IUPAC1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O2/c1-13(23)6-14-2-4-18(5-3-14)21-19(24)22-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-5,15-17H,6-12H2,1H3,(H2,21,22,24)
InChIKeyNPSMBAIPFVDSCM-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.91
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea

1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea (PubChem CID 71595179) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
PubChem CID71595179
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
SMILESCC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O2/c1-13(23)6-14-2-4-18(5-3-14)21-19(24)22-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-5,15-17H,6-12H2,1H3,(H2,21,22,24)
InChIKeyNPSMBAIPFVDSCM-UHFFFAOYSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(1-adamantylcarbamoylamino)benzamide
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[2-(1-adamantylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
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N-[5-(1-adamantylcarbamoylamino)-2-pyridinyl]acetamide
CID 25225453
1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
CID 22141500
4-(1-adamantylcarbamoylamino)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 24945764
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea (CID 71595179) is 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea is CC(=O)Cc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea?
The InChIKey is NPSMBAIPFVDSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13(23)6-14-2-4-18(5-3-14)21-19(24)22-20-10-15-7-16(11-20)9-17(8-15)12-20/h2-5,15-17H,6-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea?
1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea has a molecular weight of 326.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea is sourced from PubChem (CID 71595179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).