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

C16H29N3O2 — CID 104593878

IUPAC1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
SMILESCC(O)CNCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O2/c1-11(20)10-17-2-3-18-15(21)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14,17,20H,2-10H2,1H3,(H2,18,19,21)
InChIKeyXSJKFYYEZHCNNA-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.22
Rot. Bonds6

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

1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea (PubChem CID 104593878) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
PubChem CID104593878
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea
SMILESCC(O)CNCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H29N3O2/c1-11(20)10-17-2-3-18-15(21)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14,17,20H,2-10H2,1H3,(H2,18,19,21)
InChIKeyXSJKFYYEZHCNNA-UHFFFAOYSA-N
XLogP1.22
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-[2-(dimethylamino)ethyl]urea
CID 3726783
1-(1-adamantyl)-3-(2-aminopropyl)urea
CID 63731476
1-(1-adamantyl)-3-(3-hydroxypentyl)urea
CID 115704022
1-(1-adamantyl)-3-(3-amino-2-methylpropyl)urea
CID 62666112
1-(1-adamantyl)-3-hexylurea
CID 102308549
1-(1-adamantyl)-3-(2-cyclopropyl-2-hydroxyethyl)urea
CID 63261849
3-(1-adamantylcarbamoylamino)-N-[(2S)-1-aminopropan-2-yl]propanamide
CID 120505636
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
CID 11772500
propan-2-yl 12-(1-adamantylcarbamoylamino)dodecanoate
CID 11362548
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
1-cyclopentyl-3-[2-(2-hydroxypropylamino)ethyl]urea
CID 104593877
1-(1-adamantyl)-3-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]urea
CID 119520066

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea (CID 104593878) is 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea is CC(O)CNCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea?
The InChIKey is XSJKFYYEZHCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-11(20)10-17-2-3-18-15(21)19-16-7-12-4-13(8-16)6-14(5-12)9-16/h11-14,17,20H,2-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea?
1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea has a molecular weight of 295.43 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[2-(2-hydroxypropylamino)ethyl]urea is sourced from PubChem (CID 104593878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).