N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

C23H31ClN4O2 — CID 120755783

IUPACN-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H30N4O2.ClH/c28-22(17-27-12-11-25-16-21(27)19-5-4-10-24-15-19)26-18-23(8-13-29-14-9-23)20-6-2-1-3-7-20;/h1-7,10,15,21,25H,8-9,11-14,16-18H2,(H,26,28);1H
InChIKeyXKKMJXRCEOYANU-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.31
Rot. Bonds6

About N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride

N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (PubChem CID 120755783) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
PubChem CID120755783
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC NameN-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCNCC1c1cccnc1)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C23H30N4O2.ClH/c28-22(17-27-12-11-25-16-21(27)19-5-4-10-24-15-19)26-18-23(8-13-29-14-9-23)20-6-2-1-3-7-20;/h1-7,10,15,21,25H,8-9,11-14,16-18H2,(H,26,28);1H
InChIKeyXKKMJXRCEOYANU-UHFFFAOYSA-N
XLogP2.31
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755244
N-(benzylcarbamoyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755361
N-[(4-methylphenyl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754234
N-[(1-phenylpyrazol-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754244
N-(2,6-dimethylphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755901
N-(2,6-dichlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755673
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754481
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755525
N-(4-fluorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755246
N-(1-adamantyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755899
N-(2-bromophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120754684
N-(2-chlorophenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755903

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride (CID 120755783) is N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is Cl.O=C(CN1CCNCC1c1cccnc1)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
The InChIKey is XKKMJXRCEOYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.ClH/c28-22(17-27-12-11-25-16-21(27)19-5-4-10-24-15-19)26-18-23(8-13-29-14-9-23)20-6-2-1-3-7-20;/h1-7,10,15,21,25H,8-9,11-14,16-18H2,(H,26,28);1H.
What are the key properties of N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride?
N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenyloxan-4-yl)methyl]-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 120755783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).