2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide

C19H29N3O2 — CID 119445798

IUPAC2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-4-6-16(7-5-15)18-17(3-2-14-24-18)19(23)21-10-13-22-11-8-20-9-12-22/h4-7,17-18,20H,2-3,8-14H2,1H3,(H,21,23)
InChIKeyBQXSURNIMSLEAH-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.48
Rot. Bonds5

About 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide

2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide (PubChem CID 119445798) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
PubChem CID119445798
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)NCCN2CCNCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-4-6-16(7-5-15)18-17(3-2-14-24-18)19(23)21-10-13-22-11-8-20-9-12-22/h4-7,17-18,20H,2-3,8-14H2,1H3,(H,21,23)
InChIKeyBQXSURNIMSLEAH-UHFFFAOYSA-N
XLogP1.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 120812341
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
[2-(4-methylphenyl)oxan-3-yl]-(3-methylpiperazin-1-yl)methanone
CID 119577255
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
N'-[(4-methylphenyl)methyl]-N-(2-piperazin-1-ylethyl)oxamide
CID 108517726
1-[(4-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108899068
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide (CID 119445798) is 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide is Cc1ccc(C2OCCCC2C(=O)NCCN2CCNCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide?
The InChIKey is BQXSURNIMSLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-4-6-16(7-5-15)18-17(3-2-14-24-18)19(23)21-10-13-22-11-8-20-9-12-22/h4-7,17-18,20H,2-3,8-14H2,1H3,(H,21,23).
What are the key properties of 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide?
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide is sourced from PubChem (CID 119445798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).