2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide

C18H25N3O3 — CID 94463077

IUPAC2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3/c19-16(22)13-20-8-10-21(11-9-20)18(23)15-7-4-12-24-17(15)14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2,(H2,19,22)/t15-,17-/m0/s1
InChIKeyVDMMHNRWEVMJGR-RDJZCZTQSA-N
MW331.42 g/mol
LogP0.78
Rot. Bonds4

About 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide

2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide (PubChem CID 94463077) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
PubChem CID94463077
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1
InChIInChI=1S/C18H25N3O3/c19-16(22)13-20-8-10-21(11-9-20)18(23)15-7-4-12-24-17(15)14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2,(H2,19,22)/t15-,17-/m0/s1
InChIKeyVDMMHNRWEVMJGR-RDJZCZTQSA-N
XLogP0.78
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylpiperazin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 56816540
(2-phenyloxan-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401034
(3-aminopyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 62068728
2-[4-(2-phenylcyclopropanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 56820036
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-phenyloxan-3-yl)methanone
CID 119622592
1-[(2S,3S)-2-phenyloxane-3-carbonyl]-1,4-diazepan-5-one
CID 95589815
(3-amino-4-methylpyrrolidin-1-yl)-(2-phenyloxan-3-yl)methanone
CID 103575804
1-[(2R,3R)-2-(4-methylphenyl)oxane-3-carbonyl]piperidine-4-carboxylic acid
CID 125153754
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22197271
2-[4-(2-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 64822046
2-[4-[(1R)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 95584813

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide (CID 94463077) is 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide is NC(=O)CN1CCN(C(=O)[C@H]2CCCO[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is VDMMHNRWEVMJGR-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25N3O3/c19-16(22)13-20-8-10-21(11-9-20)18(23)15-7-4-12-24-17(15)14-5-2-1-3-6-14/h1-3,5-6,15,17H,4,7-13H2,(H2,19,22)/t15-,17-/m0/s1.
What are the key properties of 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide?
2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 331.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,3S)-2-phenyloxane-3-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 94463077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).