3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide

C27H33N3O4 — CID 110151965

IUPAC3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)C3(Cc4ccccc4)CCOCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-20(31)30-14-13-29(19-24(30)22-9-6-10-23(17-22)25(32)28-2)26(33)27(11-15-34-16-12-27)18-21-7-4-3-5-8-21/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,28,32)
InChIKeyRGJVVEGZPCSDFQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.82
Rot. Bonds5

About 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide

3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide (PubChem CID 110151965) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide
PubChem CID110151965
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C2CN(C(=O)C3(Cc4ccccc4)CCOCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-20(31)30-14-13-29(19-24(30)22-9-6-10-23(17-22)25(32)28-2)26(33)27(11-15-34-16-12-27)18-21-7-4-3-5-8-21/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,28,32)
InChIKeyRGJVVEGZPCSDFQ-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide
CID 129458626
3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
CID 129458672
3-[(2R)-1-acetyl-4-(oxan-4-yl)piperazin-2-yl]-N-methylbenzamide
CID 124974170
3-[(2R)-4-acetyl-1-(2,2-diphenylacetyl)piperazin-2-yl]-N-methylbenzamide
CID 129454780
3-[(2R)-4-acetyl-1-(cyclobutanecarbonyl)piperazin-2-yl]-N-methylbenzamide
CID 124961666
1-[4-(4-acetyl-3-phenylpiperazine-1-carbonyl)-4-methylpiperidin-1-yl]-2-phenylethanone
CID 110151376
1-[(2S)-4-[3-(2-morpholin-4-ylethoxy)benzoyl]-2-phenylpiperazin-1-yl]ethanone
CID 129454849
1-[(2S)-4-(3-fluorobenzoyl)-2-phenylpiperazin-1-yl]ethanone
CID 124991694
N-methyl-3-[(2R)-1-(oxan-4-ylmethyl)piperazin-2-yl]benzamide
CID 124968626
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110148802
(5S)-9-(4-benzyloxane-4-carbonyl)-5-(3-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 129457761
3-[(2R)-4-acetyl-1-(1H-imidazol-5-ylmethyl)piperazin-2-yl]-N-methylbenzamide
CID 124976849

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide (CID 110151965) is 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc(C2CN(C(=O)C3(Cc4ccccc4)CCOCC3)CCN2C(C)=O)c1.
What is the InChIKey of 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide?
The InChIKey is RGJVVEGZPCSDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-20(31)30-14-13-29(19-24(30)22-9-6-10-23(17-22)25(32)28-2)26(33)27(11-15-34-16-12-27)18-21-7-4-3-5-8-21/h3-10,17,24H,11-16,18-19H2,1-2H3,(H,28,32).
What are the key properties of 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide?
3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide has a molecular weight of 463.58 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetyl-4-(4-benzyloxane-4-carbonyl)piperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 110151965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).