N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide

C17H32N2O3 — CID 75407586

IUPACN'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide
SMILESCCNC(=O)CCC(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-5-18-14(20)6-7-15(21)19-12-17(22)10-8-13(9-11-17)16(2,3)4/h13,22H,5-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyIRKRZAREMOFBRI-UHFFFAOYSA-N
MW312.45 g/mol
LogP1.99
Rot. Bonds6

About N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide

N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide (PubChem CID 75407586) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide.

Molecular Properties

Compound NameN'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide
PubChem CID75407586
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC NameN'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide
SMILESCCNC(=O)CCC(=O)NCC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-5-18-14(20)6-7-15(21)19-12-17(22)10-8-13(9-11-17)16(2,3)4/h13,22H,5-12H2,1-4H3,(H,18,20)(H,19,21)
InChIKeyIRKRZAREMOFBRI-UHFFFAOYSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide?
The IUPAC name of N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide (CID 75407586) is N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide.
What is the SMILES notation for N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide?
The canonical SMILES for N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide is CCNC(=O)CCC(=O)NCC1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide?
The InChIKey is IRKRZAREMOFBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-5-18-14(20)6-7-15(21)19-12-17(22)10-8-13(9-11-17)16(2,3)4/h13,22H,5-12H2,1-4H3,(H,18,20)(H,19,21).
What are the key properties of N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide?
N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide has a molecular weight of 312.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-N-ethylbutanediamide is sourced from PubChem (CID 75407586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).