1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea

C17H31N3O — CID 108896011

IUPAC1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31N3O/c1-3-20(4-2)6-5-18-16(21)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H2,18,19,21)
InChIKeyAOTBAHYONFCCCS-UHFFFAOYSA-N
MW293.45 g/mol
LogP2.60
Rot. Bonds6

About 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea

1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea (PubChem CID 108896011) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea
PubChem CID108896011
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31N3O/c1-3-20(4-2)6-5-18-16(21)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H2,18,19,21)
InChIKeyAOTBAHYONFCCCS-UHFFFAOYSA-N
XLogP2.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea (CID 108896011) is 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea?
The InChIKey is AOTBAHYONFCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-3-20(4-2)6-5-18-16(21)19-17-10-13-7-14(11-17)9-15(8-13)12-17/h13-15H,3-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea?
1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea has a molecular weight of 293.45 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 108896011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).