N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

C23H26ClN3O3 — CID 119609641

IUPACN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H25N3O3.ClH/c24-13-17-8-4-5-9-20(17)25-21(27)16-10-11-18-19(12-16)23(29)26(22(18)28)14-15-6-2-1-3-7-15;/h1-3,6-7,10-12,17,20H,4-5,8-9,13-14,24H2,(H,25,27);1H
InChIKeyFLVOUZYTTNLQMX-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.15
Rot. Bonds5

About N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride

N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (PubChem CID 119609641) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
PubChem CID119609641
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
SMILESCl.NCC1CCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C23H25N3O3.ClH/c24-13-17-8-4-5-9-20(17)25-21(27)16-10-11-18-19(12-16)23(29)26(22(18)28)14-15-6-2-1-3-7-15;/h1-3,6-7,10-12,17,20H,4-5,8-9,13-14,24H2,(H,25,27);1H
InChIKeyFLVOUZYTTNLQMX-UHFFFAOYSA-N
XLogP3.15
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.15
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-(4-aminocyclohexyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119475030
N-[2-(aminomethyl)cyclohexyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide;hydrochloride
CID 119610634
N-(2-amino-1-cyclopropylethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119613437
cis-(1R,3S)-3-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120678402
2-benzyl-N-(cyclopropylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 33451204
N-[2-(aminomethyl)cyclopentyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 119602599
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
N-[(1S,2R)-2-(aminomethyl)cyclopentyl]benzamide
CID 94903786
2-benzyl-1,3-dioxo-N-piperidin-1-ylisoindole-5-carboxamide
CID 9271763
2-benzyl-1,3-dioxo-N-(1-propylpiperidin-4-yl)isoindole-5-carboxamide
CID 9292976
N-(2-methylpiperidin-3-yl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide;dihydrochloride
CID 120575696
N-[2-(aminomethyl)cyclohexyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 119611457

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride (CID 119609641) is N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is Cl.NCC1CCCCC1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
The InChIKey is FLVOUZYTTNLQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c24-13-17-8-4-5-9-20(17)25-21(27)16-10-11-18-19(12-16)23(29)26(22(18)28)14-15-6-2-1-3-7-15;/h1-3,6-7,10-12,17,20H,4-5,8-9,13-14,24H2,(H,25,27);1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride?
N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-2-benzyl-1,3-dioxoisoindole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119609641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).