N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide

C38H72N2O3 — CID 144779846

IUPACN-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide
SMILESC=CCCCCC(CCCCCCCC)ON1C(C)(C)CC(C)(OC2(NC=O)CCCCCCCCCCC2)CC1(C)C
InChIInChI=1S/C38H72N2O3/c1-8-10-12-14-20-24-28-34(27-23-13-11-9-2)42-40-35(3,4)31-37(7,32-36(40,5)6)43-38(39-33-41)29-25-21-18-16-15-17-19-22-26-30-38/h9,33-34H,2,8,10-32H2,1,3-7H3,(H,39,41)
InChIKeyJBWOCEJIFTXONM-UHFFFAOYSA-N
MW605.01 g/mol
LogP10.96
Rot. Bonds18

About N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide

N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide (PubChem CID 144779846) has the molecular formula C38H72N2O3 and a molecular weight of 605.01 g/mol. Its IUPAC name is N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide.

Molecular Properties

Compound NameN-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide
PubChem CID144779846
Molecular FormulaC38H72N2O3
Molecular Weight605.01 g/mol
Exact Mass604.55
IUPAC NameN-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide
SMILESC=CCCCCC(CCCCCCCC)ON1C(C)(C)CC(C)(OC2(NC=O)CCCCCCCCCCC2)CC1(C)C
InChIInChI=1S/C38H72N2O3/c1-8-10-12-14-20-24-28-34(27-23-13-11-9-2)42-40-35(3,4)31-37(7,32-36(40,5)6)43-38(39-33-41)29-25-21-18-16-15-17-19-22-26-30-38/h9,33-34H,2,8,10-32H2,1,3-7H3,(H,39,41)
InChIKeyJBWOCEJIFTXONM-UHFFFAOYSA-N
XLogP10.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide?
The IUPAC name of N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide (CID 144779846) is N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide.
What is the SMILES notation for N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide?
The canonical SMILES for N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide is C=CCCCCC(CCCCCCCC)ON1C(C)(C)CC(C)(OC2(NC=O)CCCCCCCCCCC2)CC1(C)C.
What is the InChIKey of N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide?
The InChIKey is JBWOCEJIFTXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O3/c1-8-10-12-14-20-24-28-34(27-23-13-11-9-2)42-40-35(3,4)31-37(7,32-36(40,5)6)43-38(39-33-41)29-25-21-18-16-15-17-19-22-26-30-38/h9,33-34H,2,8,10-32H2,1,3-7H3,(H,39,41).
What are the key properties of N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide?
N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide has a molecular weight of 605.01 g/mol, XLogP of 10.96, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,2,4,6,6-pentamethyl-1-pentadec-1-en-7-yloxypiperidin-4-yl)oxycyclododecyl]formamide is sourced from PubChem (CID 144779846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).