N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide

C17H33F2N3O3 — CID 14720027

IUPACN-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)C(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C
InChIInChI=1S/C17H33F2N3O3/c1-10(2)6-7-21-15(24)12(5)16(25)22-9-17(18,19)14(23)13(20)8-11(3)4/h10-14,23H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyKNAIBCOYSNYWIX-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.27
Rot. Bonds11

About N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide

N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide (PubChem CID 14720027) has the molecular formula C17H33F2N3O3 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide.

Molecular Properties

Compound NameN-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide
PubChem CID14720027
Molecular FormulaC17H33F2N3O3
Molecular Weight365.47 g/mol
Exact Mass365.25
IUPAC NameN-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)C(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C
InChIInChI=1S/C17H33F2N3O3/c1-10(2)6-7-21-15(24)12(5)16(25)22-9-17(18,19)14(23)13(20)8-11(3)4/h10-14,23H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyKNAIBCOYSNYWIX-UHFFFAOYSA-N
XLogP1.27
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide?
The IUPAC name of N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide (CID 14720027) is N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide.
What is the SMILES notation for N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide?
The canonical SMILES for N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide is CC(C)CCNC(=O)C(C)C(=O)NCC(F)(F)C(O)C(N)CC(C)C.
What is the InChIKey of N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide?
The InChIKey is KNAIBCOYSNYWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F2N3O3/c1-10(2)6-7-21-15(24)12(5)16(25)22-9-17(18,19)14(23)13(20)8-11(3)4/h10-14,23H,6-9,20H2,1-5H3,(H,21,24)(H,22,25).
What are the key properties of N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide?
N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide has a molecular weight of 365.47 g/mol, XLogP of 1.27, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,2-difluoro-3-hydroxy-6-methylheptyl)-2-methyl-N'-(3-methylbutyl)propanediamide is sourced from PubChem (CID 14720027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).