3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride

C17H26ClN3O2 — CID 120500823

IUPAC3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-12(13(2)18)17(22)19-9-5-8-16(21)20-10-14-6-3-4-7-15(14)11-20;/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,22);1H
InChIKeyNPBYVMOIPBXVTR-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.83
Rot. Bonds6

About 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride

3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride (PubChem CID 120500823) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
PubChem CID120500823
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-12(13(2)18)17(22)19-9-5-8-16(21)20-10-14-6-3-4-7-15(14)11-20;/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,22);1H
InChIKeyNPBYVMOIPBXVTR-UHFFFAOYSA-N
XLogP1.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
CID 120562655
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylbutanamide
CID 120502990
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111558711
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111558834
2-(cyclopropylmethylamino)-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]acetamide;hydrochloride
CID 119783983
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(2-methylprop-2-enyl)guanidine
CID 111558937
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
CID 119784082
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111559136
4-(propan-2-ylamino)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one
CID 63153399
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride (CID 120500823) is 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride is CC(N)C(C)C(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl.
What is the InChIKey of 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride?
The InChIKey is NPBYVMOIPBXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-12(13(2)18)17(22)19-9-5-8-16(21)20-10-14-6-3-4-7-15(14)11-20;/h3-4,6-7,12-13H,5,8-11,18H2,1-2H3,(H,19,22);1H.
What are the key properties of 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride?
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 120500823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).