3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide

C27H33N3O4 — CID 129458626

IUPAC3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4cccc(C)c4)CCOCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-19-6-4-9-23(16-19)27(10-14-34-15-11-27)26(33)29-12-13-30(20(2)31)24(18-29)21-7-5-8-22(17-21)25(32)28-3/h4-9,16-17,24H,10-15,18H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyUNILFVKCGRYEGR-DEOSSOPVSA-N
MW463.58 g/mol
LogP2.83
Rot. Bonds4

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

3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide (PubChem CID 129458626) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide
PubChem CID129458626
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4cccc(C)c4)CCOCC3)CCN2C(C)=O)c1
InChIInChI=1S/C27H33N3O4/c1-19-6-4-9-23(16-19)27(10-14-34-15-11-27)26(33)29-12-13-30(20(2)31)24(18-29)21-7-5-8-22(17-21)25(32)28-3/h4-9,16-17,24H,10-15,18H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyUNILFVKCGRYEGR-DEOSSOPVSA-N
XLogP2.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide?
The IUPAC name of 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide (CID 129458626) is 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide is CNC(=O)c1cccc([C@@H]2CN(C(=O)C3(c4cccc(C)c4)CCOCC3)CCN2C(C)=O)c1.
What is the InChIKey of 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide?
The InChIKey is UNILFVKCGRYEGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19-6-4-9-23(16-19)27(10-14-34-15-11-27)26(33)29-12-13-30(20(2)31)24(18-29)21-7-5-8-22(17-21)25(32)28-3/h4-9,16-17,24H,10-15,18H2,1-3H3,(H,28,32)/t24-/m0/s1.
What are the key properties of 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide?
3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide has a molecular weight of 463.58 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 129458626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).