2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid

C15H28N2O3 — CID 65282412

IUPAC2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-5-7-12(13(18)19)16-14(20)17-10-6-8-15(2,3)9-11-17/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDJBNFLLFPNKIMN-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.85
Rot. Bonds5

About 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid

2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid (PubChem CID 65282412) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
PubChem CID65282412
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-5-7-12(13(18)19)16-14(20)17-10-6-8-15(2,3)9-11-17/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDJBNFLLFPNKIMN-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319
2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81086424
(2R)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107567056
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188
(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]hexanoic acid
CID 107145596
2-(1,4-oxazepane-4-carbonylamino)hexanoic acid
CID 62967980
(2S)-2-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107146710
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 63162284
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 103082201
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid (CID 65282412) is 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid?
The InChIKey is DJBNFLLFPNKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-5-7-12(13(18)19)16-14(20)17-10-6-8-15(2,3)9-11-17/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid?
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 65282412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).