(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid

C22H23N3O2 — CID 145955992

IUPAC(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
SMILESC1C[C@H](CN(C1)CCC#CC2=CC=C(C=C2)N=NC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C22H23N3O2/c26-22(27)19-8-6-16-25(17-19)15-5-4-7-18-11-13-21(14-12-18)24-23-20-9-2-1-3-10-20/h1-3,9-14,19H,5-6,8,15-17H2,(H,26,27)/t19-/m1/s1
InChIKeyWUOGDMCTFYTJQA-LJQANCHMSA-N
MW361.40 g/mol
LogP2.10
Rot. Bonds6

About (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid

(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid (PubChem CID 145955992) has the molecular formula C22H23N3O2 and a molecular weight of 361.40 g/mol. Its IUPAC name is (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
PubChem CID145955992
Molecular FormulaC22H23N3O2
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
SMILESC1C[C@H](CN(C1)CCC#CC2=CC=C(C=C2)N=NC3=CC=CC=C3)C(=O)O
InChIInChI=1S/C22H23N3O2/c26-22(27)19-8-6-16-25(17-19)15-5-4-7-18-11-13-21(14-12-18)24-23-20-9-2-1-3-10-20/h1-3,9-14,19H,5-6,8,15-17H2,(H,26,27)/t19-/m1/s1
InChIKeyWUOGDMCTFYTJQA-LJQANCHMSA-N
XLogP2.10
TPSA65.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity563

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(r)-n-(6-(Diphenylamino)-1-hexyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261987
(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride
CID 45262197
(3R)-1-[4-[4-(naphthalen-1-yldiazenyl)phenyl]but-3-ynyl]piperidine-3-carboxylic acid
CID 145951547
(3R)-1-[4-[3-(naphthalen-1-yldiazenyl)phenyl]but-3-ynyl]piperidine-3-carboxylic acid
CID 145952115
1-[4-[4-(Naphthalen-1-yldiazenyl)phenyl]but-3-ynyl]piperidine-3-carboxylic acid
CID 145952313
(3R)-1-[4-(3-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145954796
1-[4-(4-Phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145956371
1-[4-(3-Phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145958262
(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride
CID 45262108
(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265225
(3R)-1-[8-(N-phenylanilino)octyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265260
1-[2-[2-(4-Phenyldiazenylphenyl)ethoxy]ethyl]piperidine-3-carboxylic acid
CID 118708585

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid (CID 145955992) is (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid is C1C[C@H](CN(C1)CCC#CC2=CC=C(C=C2)N=NC3=CC=CC=C3)C(=O)O.
What is the InChIKey of (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid?
The InChIKey is WUOGDMCTFYTJQA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-22(27)19-8-6-16-25(17-19)15-5-4-7-18-11-13-21(14-12-18)24-23-20-9-2-1-3-10-20/h1-3,9-14,19H,5-6,8,15-17H2,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid?
(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145955992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).