N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide

C18H23N3O3 — CID 71803227

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCC#CCOc2ccccc2C(N)=O)C1
InChIInChI=1S/C18H23N3O3/c1-21-11-6-7-14(13-21)18(23)20-10-4-5-12-24-16-9-3-2-8-15(16)17(19)22/h2-3,8-9,14H,6-7,10-13H2,1H3,(H2,19,22)(H,20,23)
InChIKeyXWYQWWGVRKVPEA-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.63
Rot. Bonds5

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide (PubChem CID 71803227) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide
PubChem CID71803227
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCC#CCOc2ccccc2C(N)=O)C1
InChIInChI=1S/C18H23N3O3/c1-21-11-6-7-14(13-21)18(23)20-10-4-5-12-24-16-9-3-2-8-15(16)17(19)22/h2-3,8-9,14H,6-7,10-13H2,1H3,(H2,19,22)(H,20,23)
InChIKeyXWYQWWGVRKVPEA-UHFFFAOYSA-N
XLogP0.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]piperidine-3-carboxamide
CID 90575138
1-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]piperidine-3-carboxamide
CID 90579233
N-(4-naphthalen-1-yloxybut-2-ynyl)cyclopentanecarboxamide
CID 90578043
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
N-(4-naphthalen-1-yloxybut-2-ynyl)cyclobutanecarboxamide
CID 90578198
(2S,3R)-N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105705
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-phenylpyrazolidine-3-carboxamide
CID 133108504
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide (CID 71803227) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide is CN1CCCC(C(=O)NCC#CCOc2ccccc2C(N)=O)C1.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is XWYQWWGVRKVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-21-11-6-7-14(13-21)18(23)20-10-4-5-12-24-16-9-3-2-8-15(16)17(19)22/h2-3,8-9,14H,6-7,10-13H2,1H3,(H2,19,22)(H,20,23).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 71803227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).