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

C17H26ClN3O2 — CID 120562655

IUPAC4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
SMILESCC(N)CCC(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-13(18)8-9-16(21)19-10-4-7-17(22)20-11-14-5-2-3-6-15(14)12-20;/h2-3,5-6,13H,4,7-12,18H2,1H3,(H,19,21);1H
InChIKeyBNFJWZJUWOKFOA-UHFFFAOYSA-N
MW339.87 g/mol
LogP1.97
Rot. Bonds7

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

4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride (PubChem CID 120562655) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
PubChem CID120562655
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride
SMILESCC(N)CCC(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl
InChIInChI=1S/C17H25N3O2.ClH/c1-13(18)8-9-16(21)19-10-4-7-17(22)20-11-14-5-2-3-6-15(14)12-20;/h2-3,5-6,13H,4,7-12,18H2,1H3,(H,19,21);1H
InChIKeyBNFJWZJUWOKFOA-UHFFFAOYSA-N
XLogP1.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 51.97
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

3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
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-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111558720
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
4-amino-N-(3-phenoxypropyl)pentanamide;hydrochloride
CID 120559424
4-amino-N-(3-anilinopropyl)pentanamide
CID 120565112
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-(3-fluorophenyl)acetamide
CID 56787217
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111559136
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111558834
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378910

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride?
The IUPAC name of 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride (CID 120562655) is 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride is CC(N)CCC(=O)NCCCC(=O)N1Cc2ccccc2C1.Cl.
What is the InChIKey of 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride?
The InChIKey is BNFJWZJUWOKFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.ClH/c1-13(18)8-9-16(21)19-10-4-7-17(22)20-11-14-5-2-3-6-15(14)12-20;/h2-3,5-6,13H,4,7-12,18H2,1H3,(H,19,21);1H.
What are the key properties of 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride?
4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]pentanamide;hydrochloride is sourced from PubChem (CID 120562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).