N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

C21H22ClN3O3 — CID 119613437

IUPACN-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C1CC1
InChIInChI=1S/C21H21N3O3.ClH/c22-11-18(14-6-7-14)23-19(25)15-8-9-16-17(10-15)21(27)24(20(16)26)12-13-4-2-1-3-5-13;/h1-5,8-10,14,18H,6-7,11-12,22H2,(H,23,25);1H
InChIKeyLSSZDYUANWEGSM-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.37
Rot. Bonds6

About N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 119613437) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID119613437
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC NameN-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C1CC1
InChIInChI=1S/C21H21N3O3.ClH/c22-11-18(14-6-7-14)23-19(25)15-8-9-16-17(10-15)21(27)24(20(16)26)12-13-4-2-1-3-5-13;/h1-5,8-10,14,18H,6-7,11-12,22H2,(H,23,25);1H
InChIKeyLSSZDYUANWEGSM-UHFFFAOYSA-N
XLogP2.37
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119613998
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119475030
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 9482087
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
N-(2-amino-1-cyclohexylethyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 119590373
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 119613437) is N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is Cl.NCC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is LSSZDYUANWEGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.ClH/c22-11-18(14-6-7-14)23-19(25)15-8-9-16-17(10-15)21(27)24(20(16)26)12-13-4-2-1-3-5-13;/h1-5,8-10,14,18H,6-7,11-12,22H2,(H,23,25);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 399.88 g/mol, XLogP of 2.37, 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-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119613437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).