2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide

C20H26N2O3 — CID 125144581

IUPAC2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
SMILESC#CCOc1ccc(C(=O)N2CCC[C@@H](CC(C)(C)C(N)=O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-4-12-25-17-9-7-16(8-10-17)18(23)22-11-5-6-15(14-22)13-20(2,3)19(21)24/h1,7-10,15H,5-6,11-14H2,2-3H3,(H2,21,24)/t15-/m0/s1
InChIKeyQDSXLNYCQAILDI-HNNXBMFYSA-N
MW342.44 g/mol
LogP2.45
Rot. Bonds6

About 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide

2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide (PubChem CID 125144581) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
PubChem CID125144581
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide
SMILESC#CCOc1ccc(C(=O)N2CCC[C@@H](CC(C)(C)C(N)=O)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-4-12-25-17-9-7-16(8-10-17)18(23)22-11-5-6-15(14-22)13-20(2,3)19(21)24/h1,7-10,15H,5-6,11-14H2,2-3H3,(H2,21,24)/t15-/m0/s1
InChIKeyQDSXLNYCQAILDI-HNNXBMFYSA-N
XLogP2.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-2-ynoxybenzoyl)piperidine-4-carboxylic acid
CID 119166204
2-[1-(4-prop-2-ynoxybenzoyl)piperidin-4-yl]acetic acid
CID 119178054
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
4-(4-prop-2-ynoxybenzoyl)morpholine-2-carboxylic acid
CID 119239020
[(3S,4S)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 97306180
[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
methyl 1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidine-3-carboxylate
CID 119109496
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
[(3R)-3-[[4-(4-methylpiperidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]-phenylmethanone
CID 95097695
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide?
The IUPAC name of 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide (CID 125144581) is 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide is C#CCOc1ccc(C(=O)N2CCC[C@@H](CC(C)(C)C(N)=O)C2)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide?
The InChIKey is QDSXLNYCQAILDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-12-25-17-9-7-16(8-10-17)18(23)22-11-5-6-15(14-22)13-20(2,3)19(21)24/h1,7-10,15H,5-6,11-14H2,2-3H3,(H2,21,24)/t15-/m0/s1.
What are the key properties of 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide?
2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide has a molecular weight of 342.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3S)-1-(4-prop-2-ynoxybenzoyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 125144581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).