1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea

C18H35N3O — CID 99812812

IUPAC1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
SMILESCC(C)N1CCC(NC(=O)NCC2CCCCCCC2)CC1
InChIInChI=1S/C18H35N3O/c1-15(2)21-12-10-17(11-13-21)20-18(22)19-14-16-8-6-4-3-5-7-9-16/h15-17H,3-14H2,1-2H3,(H2,19,20,22)
InChIKeyUAGBIIBRLNQUKP-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.52
Rot. Bonds4

About 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea

1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea (PubChem CID 99812812) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
PubChem CID99812812
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
SMILESCC(C)N1CCC(NC(=O)NCC2CCCCCCC2)CC1
InChIInChI=1S/C18H35N3O/c1-15(2)21-12-10-17(11-13-21)20-18(22)19-14-16-8-6-4-3-5-7-9-16/h15-17H,3-14H2,1-2H3,(H2,19,20,22)
InChIKeyUAGBIIBRLNQUKP-UHFFFAOYSA-N
XLogP3.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea (CID 99812812) is 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea is CC(C)N1CCC(NC(=O)NCC2CCCCCCC2)CC1.
What is the InChIKey of 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
The InChIKey is UAGBIIBRLNQUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O/c1-15(2)21-12-10-17(11-13-21)20-18(22)19-14-16-8-6-4-3-5-7-9-16/h15-17H,3-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea?
1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea has a molecular weight of 309.50 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 99812812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).