(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide

C22H27N3O2 — CID 42533238

IUPAC(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
SMILESC/C=C(\C)CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-17(2)16-25-14-5-4-8-21(25)22(26)24-18-9-11-19(12-10-18)27-20-7-6-13-23-15-20/h3,6-7,9-13,15,21H,4-5,8,14,16H2,1-2H3,(H,24,26)/b17-3+/t21-/m0/s1
InChIKeyAMDLWSWKFAGPFB-PKJWAPKXSA-N
MW365.48 g/mol
LogP4.63
Rot. Bonds6

About (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide

(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide (PubChem CID 42533238) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
PubChem CID42533238
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
SMILESC/C=C(\C)CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-17(2)16-25-14-5-4-8-21(25)22(26)24-18-9-11-19(12-10-18)27-20-7-6-13-23-15-20/h3,6-7,9-13,15,21H,4-5,8,14,16H2,1-2H3,(H,24,26)/b17-3+/t21-/m0/s1
InChIKeyAMDLWSWKFAGPFB-PKJWAPKXSA-N
XLogP4.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42522707
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 45208265
(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 25287889
N-(4-pyridin-3-yloxyphenyl)cyclopentanecarboxamide
CID 154837757
(2R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42216324
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-pyridin-3-yloxyphenyl)urea
CID 124755518
1-(oxolan-3-ylmethyl)-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide
CID 45226535
1-(2,3-dihydro-1H-inden-2-yl)-N-(4-pyridin-3-yloxyphenyl)piperidine-4-carboxamide
CID 42533025
(2R)-1-[(E)-2-methylbut-2-enyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
CID 42241276
3-[(2S)-2-methylpiperidin-1-yl]-N-(4-pyridin-3-yloxyphenyl)azetidine-1-carboxamide
CID 97434495
(2R)-1-(cyclopentylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 42516215
1-(cyclopentylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 45218060

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide (CID 42533238) is (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide is C/C=C(\C)CN1CCCC[C@H]1C(=O)Nc1ccc(Oc2cccnc2)cc1.
What is the InChIKey of (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The InChIKey is AMDLWSWKFAGPFB-PKJWAPKXSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-17(2)16-25-14-5-4-8-21(25)22(26)24-18-9-11-19(12-10-18)27-20-7-6-13-23-15-20/h3,6-7,9-13,15,21H,4-5,8,14,16H2,1-2H3,(H,24,26)/b17-3+/t21-/m0/s1.
What are the key properties of (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide is sourced from PubChem (CID 42533238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).