N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide

C18H33NO3 — CID 56787801

IUPACN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide
SMILESCC1(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)CCOCC1
InChIInChI=1S/C18H33NO3/c1-16(2,3)14-5-7-18(21,8-6-14)13-19-15(20)17(4)9-11-22-12-10-17/h14,21H,5-13H2,1-4H3,(H,19,20)
InChIKeyWMFZOGTUKKNJMN-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.89
Rot. Bonds3

About N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide

N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide (PubChem CID 56787801) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide
PubChem CID56787801
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC NameN-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide
SMILESCC1(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)CCOCC1
InChIInChI=1S/C18H33NO3/c1-16(2,3)14-5-7-18(21,8-6-14)13-19-15(20)17(4)9-11-22-12-10-17/h14,21H,5-13H2,1-4H3,(H,19,20)
InChIKeyWMFZOGTUKKNJMN-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide?
The IUPAC name of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide (CID 56787801) is N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide?
The canonical SMILES for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide is CC1(C(=O)NCC2(O)CCC(C(C)(C)C)CC2)CCOCC1.
What is the InChIKey of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide?
The InChIKey is WMFZOGTUKKNJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-16(2,3)14-5-7-18(21,8-6-14)13-19-15(20)17(4)9-11-22-12-10-17/h14,21H,5-13H2,1-4H3,(H,19,20).
What are the key properties of N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide?
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-methyloxane-4-carboxamide is sourced from PubChem (CID 56787801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).