3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride

C21H25ClN2O3 — CID 120609675

IUPAC3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H24N2O3.ClH/c22-17-4-2-1-3-14(17)8-10-20(24)23-21(15-5-6-15)16-7-9-18-19(13-16)26-12-11-25-18;/h1-4,7,9,13,15,21H,5-6,8,10-12,22H2,(H,23,24);1H
InChIKeyMLEYFRVXMHYHGA-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.66
Rot. Bonds6

About 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride (PubChem CID 120609675) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
PubChem CID120609675
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H24N2O3.ClH/c22-17-4-2-1-3-14(17)8-10-20(24)23-21(15-5-6-15)16-7-9-18-19(13-16)26-12-11-25-18;/h1-4,7,9,13,15,21H,5-6,8,10-12,22H2,(H,23,24);1H
InChIKeyMLEYFRVXMHYHGA-UHFFFAOYSA-N
XLogP3.66
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.66
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-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2,3-dimethylphenoxy)propanamide
CID 55923384
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 55911955
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-fluorophenyl)propanamide
CID 94139427
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921311
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 51296402
3-(2-aminophenyl)-N-[cyclopropyl-(4-methyl-1,3-thiazol-2-yl)methyl]propanamide;dihydrochloride
CID 120613359
3-(2-aminophenyl)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]propanamide;hydrochloride
CID 120611152
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]acetamide
CID 60549198

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride (CID 120609675) is 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride?
The InChIKey is MLEYFRVXMHYHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.ClH/c22-17-4-2-1-3-14(17)8-10-20(24)23-21(15-5-6-15)16-7-9-18-19(13-16)26-12-11-25-18;/h1-4,7,9,13,15,21H,5-6,8,10-12,22H2,(H,23,24);1H.
What are the key properties of 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride has a molecular weight of 388.90 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride is sourced from PubChem (CID 120609675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).