3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide

C28H54N4O2 — CID 155370066

IUPAC3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide
SMILESCCCCCCC(C)(C)[C@@](O)(CC)Cn1nncc1CCC(=O)NC(C)(CCCC)CCCC
InChIInChI=1S/C28H54N4O2/c1-8-12-15-16-19-26(5,6)28(34,11-4)23-32-24(22-29-31-32)17-18-25(33)30-27(7,20-13-9-2)21-14-10-3/h22,34H,8-21,23H2,1-7H3,(H,30,33)/t28-/m1/s1
InChIKeyCWDOJYUZARDADU-MUUNZHRXSA-N
MW478.77 g/mol
LogP6.60
Rot. Bonds19

About 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide

3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide (PubChem CID 155370066) has the molecular formula C28H54N4O2 and a molecular weight of 478.77 g/mol. Its IUPAC name is 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide.

Molecular Properties

Compound Name3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide
PubChem CID155370066
Molecular FormulaC28H54N4O2
Molecular Weight478.77 g/mol
Exact Mass478.42
IUPAC Name3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide
SMILESCCCCCCC(C)(C)[C@@](O)(CC)Cn1nncc1CCC(=O)NC(C)(CCCC)CCCC
InChIInChI=1S/C28H54N4O2/c1-8-12-15-16-19-26(5,6)28(34,11-4)23-32-24(22-29-31-32)17-18-25(33)30-27(7,20-13-9-2)21-14-10-3/h22,34H,8-21,23H2,1-7H3,(H,30,33)/t28-/m1/s1
InChIKeyCWDOJYUZARDADU-MUUNZHRXSA-N
XLogP6.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[5-(6,6-dimethyloctyl)triazol-1-yl]methyl]-4,4-dimethylhexan-3-ol
CID 139460201
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
N-(5-methyldodecan-5-yl)benzamide
CID 130355979
N-tert-butyl-3-[(3-ethyltriazol-4-yl)amino]propanamide
CID 114222593
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
N-(1-bromo-2-methylbutan-2-yl)nonanamide
CID 114314390
2,2,2-trifluoro-N-(7-methylheptadecan-7-yl)acetamide
CID 91752756
2-amino-2-[(3-octadecyltriazol-4-yl)methyl]propane-1,3-diol
CID 172966629
1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide?
The IUPAC name of 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide (CID 155370066) is 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide.
What is the SMILES notation for 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide?
The canonical SMILES for 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide is CCCCCCC(C)(C)[C@@](O)(CC)Cn1nncc1CCC(=O)NC(C)(CCCC)CCCC.
What is the InChIKey of 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide?
The InChIKey is CWDOJYUZARDADU-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H54N4O2/c1-8-12-15-16-19-26(5,6)28(34,11-4)23-32-24(22-29-31-32)17-18-25(33)30-27(7,20-13-9-2)21-14-10-3/h22,34H,8-21,23H2,1-7H3,(H,30,33)/t28-/m1/s1.
What are the key properties of 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide?
3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide has a molecular weight of 478.77 g/mol, XLogP of 6.60, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylnonyl]triazol-4-yl]-N-(5-methylnonan-5-yl)propanamide is sourced from PubChem (CID 155370066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).