(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide

C22H23N5O4 — CID 9087992

IUPAC(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
SMILESN#Cc1ccccc1OCC(=O)NNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H23N5O4/c23-13-16-7-4-5-11-19(16)31-15-20(28)25-26-21(29)17-8-6-12-27(14-17)22(30)24-18-9-2-1-3-10-18/h1-5,7,9-11,17H,6,8,12,14-15H2,(H,24,30)(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyZNYFCNZEZPQHIN-QGZVFWFLSA-N
MW421.46 g/mol
LogP2.03
Rot. Bonds5

About (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide

(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 9087992) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
PubChem CID9087992
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
SMILESN#Cc1ccccc1OCC(=O)NNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1
InChIInChI=1S/C22H23N5O4/c23-13-16-7-4-5-11-19(16)31-15-20(28)25-26-21(29)17-8-6-12-27(14-17)22(30)24-18-9-2-1-3-10-18/h1-5,7,9-11,17H,6,8,12,14-15H2,(H,24,30)(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyZNYFCNZEZPQHIN-QGZVFWFLSA-N
XLogP2.03
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[[2-(2-fluorophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
CID 9085857
(3S)-3-[[(4-fluorobenzoyl)amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
CID 8870757
3-N-(2-anilino-2-oxoethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55991364
1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076825
2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethoxy]benzonitrile
CID 51165397
(3S)-1-N-phenyl-3-N-phenylmethoxypiperidine-1,3-dicarboxamide
CID 32578740
1-[2-[2-[2-(2-cyanophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-3-phenylurea
CID 18292956
1-[2-(2-cyanophenoxy)acetyl]-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71864234
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
2-(2-cyanophenoxy)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18231496
benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 113223270

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide (CID 9087992) is (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide is N#Cc1ccccc1OCC(=O)NNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1.
What is the InChIKey of (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is ZNYFCNZEZPQHIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N5O4/c23-13-16-7-4-5-11-19(16)31-15-20(28)25-26-21(29)17-8-6-12-27(14-17)22(30)24-18-9-2-1-3-10-18/h1-5,7,9-11,17H,6,8,12,14-15H2,(H,24,30)(H,25,28)(H,26,29)/t17-/m1/s1.
What are the key properties of (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide?
(3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[2-(2-cyanophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 9087992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).