N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride

C21H24ClN5O3 — CID 120566384

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride
SMILESCC(C)(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C21H23N5O3.ClH/c1-21(2,14-5-8-16-17(11-14)29-10-9-28-16)20(27)23-15-6-3-13(4-7-15)19-24-18(12-22)25-26-19;/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)(H,24,25,26);1H
InChIKeySDIDKKQSJKTIPD-UHFFFAOYSA-N
MW429.91 g/mol
LogP3.04
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride (PubChem CID 120566384) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride
PubChem CID120566384
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride
SMILESCC(C)(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)c1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C21H23N5O3.ClH/c1-21(2,14-5-8-16-17(11-14)29-10-9-28-16)20(27)23-15-6-3-13(4-7-15)19-24-18(12-22)25-26-19;/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)(H,24,25,26);1H
InChIKeySDIDKKQSJKTIPD-UHFFFAOYSA-N
XLogP3.04
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-phenylpropanamide
CID 52794866
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]amino]-N,N-diethylbenzamide
CID 52795032
N-(6-amino-3-pyridinyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 119515043
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 113197977
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxolane-3-carboxamide
CID 120566585
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride (CID 120566384) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride is CC(C)(C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1)c1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride?
The InChIKey is SDIDKKQSJKTIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.ClH/c1-21(2,14-5-8-16-17(11-14)29-10-9-28-16)20(27)23-15-6-3-13(4-7-15)19-24-18(12-22)25-26-19;/h3-8,11H,9-10,12,22H2,1-2H3,(H,23,27)(H,24,25,26);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride has a molecular weight of 429.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 120566384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).