N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride

C19H25ClN4O4 — CID 120603377

IUPACN-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H24N4O4.ClH/c20-9-10-21-17(25)14-7-3-4-8-15(14)22-16(24)11-23-18(26)12-5-1-2-6-13(12)19(23)27;/h3-4,7-8,12-13H,1-2,5-6,9-11,20H2,(H,21,25)(H,22,24);1H
InChIKeyQPJVLWFXCBGGCJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP0.91
Rot. Bonds6

About N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride

N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride (PubChem CID 120603377) has the molecular formula C19H25ClN4O4 and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
PubChem CID120603377
Molecular FormulaC19H25ClN4O4
Molecular Weight408.89 g/mol
Exact Mass408.16
IUPAC NameN-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
SMILESCl.NCCNC(=O)c1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H24N4O4.ClH/c20-9-10-21-17(25)14-7-3-4-8-15(14)22-16(24)11-23-18(26)12-5-1-2-6-13(12)19(23)27;/h3-4,7-8,12-13H,1-2,5-6,9-11,20H2,(H,21,25)(H,22,24);1H
InChIKeyQPJVLWFXCBGGCJ-UHFFFAOYSA-N
XLogP0.91
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 120604092
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2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-(2-aminoethyl)-2-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]benzamide;hydrochloride
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4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
CID 55677963
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 31124735
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride (CID 120603377) is N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride is Cl.NCCNC(=O)c1ccccc1NC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride?
The InChIKey is QPJVLWFXCBGGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.ClH/c20-9-10-21-17(25)14-7-3-4-8-15(14)22-16(24)11-23-18(26)12-5-1-2-6-13(12)19(23)27;/h3-4,7-8,12-13H,1-2,5-6,9-11,20H2,(H,21,25)(H,22,24);1H.
What are the key properties of N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride?
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride has a molecular weight of 408.89 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride is sourced from PubChem (CID 120603377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).