[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate

C26H32N4O5 — CID 174517265

IUPAC[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)C1CC(Oc2ccccc2C)CNC1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O5/c1-18-8-6-7-11-23(18)34-21-16-22(25(32)28-35-19(2)31)24(27-17-21)26(33)30-14-12-29(13-15-30)20-9-4-3-5-10-20/h3-11,21-22,24,27H,12-17H2,1-2H3,(H,28,32)
InChIKeyXTNAVSVCHMQGLW-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.66
Rot. Bonds5

About [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate

[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate (PubChem CID 174517265) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate.

Molecular Properties

Compound Name[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate
PubChem CID174517265
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Name[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)C1CC(Oc2ccccc2C)CNC1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H32N4O5/c1-18-8-6-7-11-23(18)34-21-16-22(25(32)28-35-19(2)31)24(27-17-21)26(33)30-14-12-29(13-15-30)20-9-4-3-5-10-20/h3-11,21-22,24,27H,12-17H2,1-2H3,(H,28,32)
InChIKeyXTNAVSVCHMQGLW-UHFFFAOYSA-N
XLogP1.66
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5S)-N-hydroxy-5-(3-methoxyphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 87348189
(2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 91312146
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
CID 46887923
[(3S,5S,6S)-5-[2-(hydroxyamino)-2-oxoethyl]-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl] piperidine-1-carboxylate
CID 87928528
(1S,2S,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87349374
(1R,2R,5R)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530021
trans-(1S,2S)-N-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 87530020
[(1S,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperazine-1-carbonyl)cyclohexyl] N,N-dimethylcarbamate
CID 87348490
2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 67006673
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514

Frequently Asked Questions

What is the IUPAC name of [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate?
The IUPAC name of [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate (CID 174517265) is [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate.
What is the SMILES notation for [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate?
The canonical SMILES for [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate is CC(=O)ONC(=O)C1CC(Oc2ccccc2C)CNC1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate?
The InChIKey is XTNAVSVCHMQGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-18-8-6-7-11-23(18)34-21-16-22(25(32)28-35-19(2)31)24(27-17-21)26(33)30-14-12-29(13-15-30)20-9-4-3-5-10-20/h3-11,21-22,24,27H,12-17H2,1-2H3,(H,28,32).
What are the key properties of [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate?
[[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate has a molecular weight of 480.57 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-methylphenoxy)-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carbonyl]amino] acetate is sourced from PubChem (CID 174517265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).