1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea

C34H58N4O2 — CID 90656037

IUPAC1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea
SMILESCC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H58N4O2/c1-23(33-17-25-11-26(18-33)13-27(12-25)19-33)37-31(39)35-9-7-5-3-4-6-8-10-36-32(40)38-24(2)34-20-28-14-29(21-34)16-30(15-28)22-34/h23-30H,3-22H2,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyHLBRIQHYABHTRT-UHFFFAOYSA-N
MW554.86 g/mol
LogP7.14
Rot. Bonds13

About 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea

1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea (PubChem CID 90656037) has the molecular formula C34H58N4O2 and a molecular weight of 554.86 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea
PubChem CID90656037
Molecular FormulaC34H58N4O2
Molecular Weight554.86 g/mol
Exact Mass554.46
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea
SMILESCC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H58N4O2/c1-23(33-17-25-11-26(18-33)13-27(12-25)19-33)37-31(39)35-9-7-5-3-4-6-8-10-36-32(40)38-24(2)34-20-28-14-29(21-34)16-30(15-28)22-34/h23-30H,3-22H2,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyHLBRIQHYABHTRT-UHFFFAOYSA-N
XLogP7.14
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.86
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea (CID 90656037) is 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea is CC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea?
The InChIKey is HLBRIQHYABHTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4O2/c1-23(33-17-25-11-26(18-33)13-27(12-25)19-33)37-31(39)35-9-7-5-3-4-6-8-10-36-32(40)38-24(2)34-20-28-14-29(21-34)16-30(15-28)22-34/h23-30H,3-22H2,1-2H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea?
1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea has a molecular weight of 554.86 g/mol, XLogP of 7.14, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamoylamino]octyl]urea is sourced from PubChem (CID 90656037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).