4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide

C26H33N3O4 — CID 132779506

IUPAC4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)C1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C26H33N3O4/c1-27-24(30)23-19-28(18-20-6-4-3-5-7-20)14-15-29(23)25(31)26(12-16-33-17-13-26)21-8-10-22(32-2)11-9-21/h3-11,23H,12-19H2,1-2H3,(H,27,30)
InChIKeyTZWYIRNXPMSYHU-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.20
Rot. Bonds6

About 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide

4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide (PubChem CID 132779506) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
PubChem CID132779506
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)C1(c2ccc(OC)cc2)CCOCC1
InChIInChI=1S/C26H33N3O4/c1-27-24(30)23-19-28(18-20-6-4-3-5-7-20)14-15-29(23)25(31)26(12-16-33-17-13-26)21-8-10-22(32-2)11-9-21/h3-11,23H,12-19H2,1-2H3,(H,27,30)
InChIKeyTZWYIRNXPMSYHU-UHFFFAOYSA-N
XLogP2.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-benzyl-1-[[4-hydroxy-1-(4-methoxyphenyl)piperidin-4-yl]methyl]-N-methylpiperazine-2-carboxamide
CID 129459468
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
(2S)-4-benzyl-1-[2-(4-methoxyanilino)pyridine-3-carbonyl]-N-methylpiperazine-2-carboxamide
CID 129455052
(2S)-1-(1-benzyl-4-methylpiperidine-4-carbonyl)-N-methyl-4-(2-phenylethyl)piperazine-2-carboxamide
CID 124979390
[4-(6-benzyl-2-pyridinyl)piperidin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 129456421
4-benzyl-N-methyl-1-(pyridine-2-carbonyl)piperazine-2-carboxamide
CID 110086108
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
CID 4250680
N-[(4-methoxyphenyl)methyl]-N-methyl-4-phenyloxane-4-carboxamide
CID 39909967
(2R)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-N-phenylpyrrolidine-2-carboxamide
CID 146500299
1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone
CID 129460072
N-(1-benzylpiperidin-4-yl)-4-phenyloxane-4-carboxamide
CID 39895770
1-[6-[(4-methoxyphenyl)methyl]-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]ethanone
CID 131643867

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide?
The IUPAC name of 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide (CID 132779506) is 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide is CNC(=O)C1CN(Cc2ccccc2)CCN1C(=O)C1(c2ccc(OC)cc2)CCOCC1.
What is the InChIKey of 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide?
The InChIKey is TZWYIRNXPMSYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-27-24(30)23-19-28(18-20-6-4-3-5-7-20)14-15-29(23)25(31)26(12-16-33-17-13-26)21-8-10-22(32-2)11-9-21/h3-11,23H,12-19H2,1-2H3,(H,27,30).
What are the key properties of 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide?
4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 132779506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).