2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid

C15H34BN3O3 — CID 164549422

IUPAC2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid
SMILESCCB(O)O.NCCCCC(N)C(=O)NCC1CCCCC1
InChIInChI=1S/C13H27N3O.C2H7BO2/c14-9-5-4-8-12(15)13(17)16-10-11-6-2-1-3-7-11;1-2-3(4)5/h11-12H,1-10,14-15H2,(H,16,17);4-5H,2H2,1H3
InChIKeyWCQWONIJGFAWSE-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.62
Rot. Bonds8

About 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid

2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid (PubChem CID 164549422) has the molecular formula C15H34BN3O3 and a molecular weight of 315.27 g/mol. Its IUPAC name is 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid.

Molecular Properties

Compound Name2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid
PubChem CID164549422
Molecular FormulaC15H34BN3O3
Molecular Weight315.27 g/mol
Exact Mass315.27
IUPAC Name2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid
SMILESCCB(O)O.NCCCCC(N)C(=O)NCC1CCCCC1
InChIInChI=1S/C13H27N3O.C2H7BO2/c14-9-5-4-8-12(15)13(17)16-10-11-6-2-1-3-7-11;1-2-3(4)5/h11-12H,1-10,14-15H2,(H,16,17);4-5H,2H2,1H3
InChIKeyWCQWONIJGFAWSE-UHFFFAOYSA-N
XLogP0.62
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
2,6-diamino-N-[(1-tetradecanoylpiperidin-2-yl)methyl]hexanamide;dihydrochloride
CID 19778254
2-amino-N-[(3-hydroxycyclohexyl)methyl]hexanamide
CID 103950314
2-amino-N-(cyclooctylmethyl)propanamide;hydrochloride
CID 119299452
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]pentanamide
CID 93389393
(2S)-2-amino-N-(cyclobutylmethyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119289805
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
3-amino-N-(cyclohexylmethyl)-2-hydroxypentanamide
CID 139329085

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid?
The IUPAC name of 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid (CID 164549422) is 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid.
What is the SMILES notation for 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid?
The canonical SMILES for 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid is CCB(O)O.NCCCCC(N)C(=O)NCC1CCCCC1.
What is the InChIKey of 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid?
The InChIKey is WCQWONIJGFAWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.C2H7BO2/c14-9-5-4-8-12(15)13(17)16-10-11-6-2-1-3-7-11;1-2-3(4)5/h11-12H,1-10,14-15H2,(H,16,17);4-5H,2H2,1H3.
What are the key properties of 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid?
2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid has a molecular weight of 315.27 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-(cyclohexylmethyl)hexanamide;ethylboronic acid is sourced from PubChem (CID 164549422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).