N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

C22H24ClN3O3 — CID 119475030

IUPACN-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H23N3O3.ClH/c23-16-7-9-17(10-8-16)24-20(26)15-6-11-18-19(12-15)22(28)25(21(18)27)13-14-4-2-1-3-5-14;/h1-6,11-12,16-17H,7-10,13,23H2,(H,24,26);1H
InChIKeyFILYBJNAXJOREI-UHFFFAOYSA-N
MW413.91 g/mol
LogP2.90
Rot. Bonds4

About N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 119475030) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID119475030
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NC1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1
InChIInChI=1S/C22H23N3O3.ClH/c23-16-7-9-17(10-8-16)24-20(26)15-6-11-18-19(12-15)22(28)25(21(18)27)13-14-4-2-1-3-5-14;/h1-6,11-12,16-17H,7-10,13,23H2,(H,24,26);1H
InChIKeyFILYBJNAXJOREI-UHFFFAOYSA-N
XLogP2.90
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 52.90
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

cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
2-benzyl-N-[2-(cyclopropylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 34281206
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119609641
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119613437
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
1-benzyl-N-cyclopropyl-2-oxo-3H-indole-5-carboxamide
CID 53160635

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 119475030) is N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is Cl.NC1CCC(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is FILYBJNAXJOREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3.ClH/c23-16-7-9-17(10-8-16)24-20(26)15-6-11-18-19(12-15)22(28)25(21(18)27)13-14-4-2-1-3-5-14;/h1-6,11-12,16-17H,7-10,13,23H2,(H,24,26);1H.
What are the key properties of N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 413.91 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).