(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide

C16H32N2O2 — CID 97048775

IUPAC(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide
SMILESC[C@H]1CCC[C@H](C)N(C(=O)NCCCC(C)(C)CO)C1
InChIInChI=1S/C16H32N2O2/c1-13-7-5-8-14(2)18(11-13)15(20)17-10-6-9-16(3,4)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyYCACCIMNBYXKHQ-KBPBESRZSA-N
MW284.44 g/mol
LogP3.01
Rot. Bonds5

About (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide

(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide (PubChem CID 97048775) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide.

Molecular Properties

Compound Name(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide
PubChem CID97048775
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide
SMILESC[C@H]1CCC[C@H](C)N(C(=O)NCCCC(C)(C)CO)C1
InChIInChI=1S/C16H32N2O2/c1-13-7-5-8-14(2)18(11-13)15(20)17-10-6-9-16(3,4)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyYCACCIMNBYXKHQ-KBPBESRZSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-N-[(4S)-4-hydroxy-2,2-dimethylpentyl]-2,6-dimethylazepane-1-carboxamide
CID 124865148
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-methylcyclohexyl)urea
CID 111503873
1-cyclooctyl-3-(5-hydroxy-4,4-dimethylpentyl)-1-methylurea
CID 111755072
3-(2,5-dihydropyrrol-1-yl)-N-(5-hydroxy-4,4-dimethylpentyl)pyrrolidine-1-carboxamide
CID 71922247
N-butyl-2-methylaziridine-1-carboxamide
CID 91621648
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
1-[1-(1-cyclobutylpiperidin-3-yl)ethyl]-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 110028311
N-(4-amino-4-oxobutyl)-3-methylpiperidine-1-carboxamide
CID 115584144
N-cyclobutyl-2,5-dimethylpiperidine-1-carboxamide
CID 115664848
N-(5-hydroxy-4,4-dimethylpentyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 109478612
(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2-methyl-6-thiophen-3-ylmorpholine-4-carboxamide
CID 97093223
4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-hydroxy-4,4-dimethylpentyl)piperazine-1-carboxamide
CID 98800182

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide?
The IUPAC name of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide (CID 97048775) is (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide.
What is the SMILES notation for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide?
The canonical SMILES for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide is C[C@H]1CCC[C@H](C)N(C(=O)NCCCC(C)(C)CO)C1.
What is the InChIKey of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide?
The InChIKey is YCACCIMNBYXKHQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-13-7-5-8-14(2)18(11-13)15(20)17-10-6-9-16(3,4)12-19/h13-14,19H,5-12H2,1-4H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide?
(2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide has a molecular weight of 284.44 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-(5-hydroxy-4,4-dimethylpentyl)-2,6-dimethylazepane-1-carboxamide is sourced from PubChem (CID 97048775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).