N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

C20H25ClN4O3 — CID 120755525

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H24N4O3.ClH/c25-20(23-11-16-14-26-18-5-1-2-6-19(18)27-16)13-24-9-8-22-12-17(24)15-4-3-7-21-10-15;/h1-7,10,16-17,22H,8-9,11-14H2,(H,23,25);1H
InChIKeyUNDPSNFQHHTZKS-UHFFFAOYSA-N
MW404.90 g/mol
LogP1.41
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (PubChem CID 120755525) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
PubChem CID120755525
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H24N4O3.ClH/c25-20(23-11-16-14-26-18-5-1-2-6-19(18)27-16)13-24-9-8-22-12-17(24)15-4-3-7-21-10-15;/h1-7,10,16-17,22H,8-9,11-14H2,(H,23,25);1H
InChIKeyUNDPSNFQHHTZKS-UHFFFAOYSA-N
XLogP1.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120870242
N-[(4-methylphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754234
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754481
N-(benzylcarbamoyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755361
N-(2,6-dimethylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755901
N-[2-(2-methoxyphenyl)ethyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754400
N-(4-fluorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755246
N-(2-chlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755903
N-(2-bromophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754684
N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755783
N-(cyclopropylcarbamoyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755106
N-[(1-phenylpyrazol-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754244

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (CID 120755525) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is Cl.O=C(CN1CCNCC1c1cccnc1)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The InChIKey is UNDPSNFQHHTZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.ClH/c25-20(23-11-16-14-26-18-5-1-2-6-19(18)27-16)13-24-9-8-22-12-17(24)15-4-3-7-21-10-15;/h1-7,10,16-17,22H,8-9,11-14H2,(H,23,25);1H.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 120755525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).