N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride

C21H30ClN3O3 — CID 119591097

IUPACN-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(C(=O)NC(CN)C1CCCCC1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C21H29N3O3.ClH/c1-13(2)18(19(25)23-17(12-22)14-8-4-3-5-9-14)24-20(26)15-10-6-7-11-16(15)21(24)27;/h6-7,10-11,13-14,17-18H,3-5,8-9,12,22H2,1-2H3,(H,23,25);1H
InChIKeyKLEUPFQORUBXMY-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.75
Rot. Bonds6

About N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride

N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride (PubChem CID 119591097) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride
PubChem CID119591097
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC NameN-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride
SMILESCC(C)C(C(=O)NC(CN)C1CCCCC1)N1C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C21H29N3O3.ClH/c1-13(2)18(19(25)23-17(12-22)14-8-4-3-5-9-14)24-20(26)15-10-6-7-11-16(15)21(24)27;/h6-7,10-11,13-14,17-18H,3-5,8-9,12,22H2,1-2H3,(H,23,25);1H
InChIKeyKLEUPFQORUBXMY-UHFFFAOYSA-N
XLogP2.75
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride with MolForge

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Related Compounds

N-(2-amino-1-cyclohexylethyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 119590379
N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
N-(2-amino-1-cyclohexylethyl)-2-(dimethylamino)-3-methylbutanamide;dihydrochloride
CID 119590156
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-piperidin-3-ylbutanamide
CID 119427532
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 55349281
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
N-(2-amino-1-cyclopropylethyl)-2,2-diphenylacetamide;hydrochloride
CID 119616015
N-(2-amino-1-cyclohexylethyl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide;hydrochloride
CID 119590492
N-(2-amino-1-cyclohexylethyl)-2-methylbenzamide;hydrochloride
CID 119588952
N-(2-amino-1-cyclohexylethyl)-2-(5-methyl-1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 119589977
N-(2-amino-1-cyclohexylethyl)-2-chlorobenzamide
CID 81487183
N-(2-amino-1-cyclohexylethyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 119589001

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride (CID 119591097) is N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride is CC(C)C(C(=O)NC(CN)C1CCCCC1)N1C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride?
The InChIKey is KLEUPFQORUBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.ClH/c1-13(2)18(19(25)23-17(12-22)14-8-4-3-5-9-14)24-20(26)15-10-6-7-11-16(15)21(24)27;/h6-7,10-11,13-14,17-18H,3-5,8-9,12,22H2,1-2H3,(H,23,25);1H.
What are the key properties of N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride?
N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclohexylethyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119591097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).