5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride

C21H25ClN2O3 — CID 120619239

IUPAC5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1.Cl
InChIInChI=1S/C21H24N2O3.ClH/c1-14-4-6-16(22)13-17(14)20(24)23-21(8-2-3-9-21)15-5-7-18-19(12-15)26-11-10-25-18;/h4-7,12-13H,2-3,8-11,22H2,1H3,(H,23,24);1H
InChIKeyJYQWMPZGZGUKFB-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.97
Rot. Bonds3

About 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride

5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride (PubChem CID 120619239) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride
PubChem CID120619239
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1.Cl
InChIInChI=1S/C21H24N2O3.ClH/c1-14-4-6-16(22)13-17(14)20(24)23-21(8-2-3-9-21)15-5-7-18-19(12-15)26-11-10-25-18;/h4-7,12-13H,2-3,8-11,22H2,1H3,(H,23,24);1H
InChIKeyJYQWMPZGZGUKFB-UHFFFAOYSA-N
XLogP3.97
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide
CID 112806079
5-amino-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]benzamide
CID 120636519
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
methyl 1-[(5-amino-2-methylbenzoyl)amino]cyclohexane-1-carboxylate
CID 120619655
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetamide
CID 146106549
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
(2S,5R)-5-(aminomethyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]oxolane-2-carboxamide
CID 120785032
N-[1-(4-chlorophenyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46966635
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-3-hydroxy-3-phenylbutanamide
CID 126793335
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-oxo-3H-[1,3]oxazolo[4,5-b]pyridine-5-carboxamide
CID 154842710
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]pentanamide
CID 113091240

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride (CID 120619239) is 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride is Cc1ccc(N)cc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1.Cl.
What is the InChIKey of 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride?
The InChIKey is JYQWMPZGZGUKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.ClH/c1-14-4-6-16(22)13-17(14)20(24)23-21(8-2-3-9-21)15-5-7-18-19(12-15)26-11-10-25-18;/h4-7,12-13H,2-3,8-11,22H2,1H3,(H,23,24);1H.
What are the key properties of 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride?
5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120619239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).