3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

C21H30N2O3 — CID 55595949

IUPAC3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C21H30N2O3/c1-16-6-5-7-19(17(16)2)26-15-10-20(24)22-13-8-18(9-14-22)21(25)23-11-3-4-12-23/h5-7,18H,3-4,8-15H2,1-2H3
InChIKeyXNWNTJTVCFPXTE-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.93
Rot. Bonds5

About 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one

3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one (PubChem CID 55595949) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
PubChem CID55595949
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
SMILESCc1cccc(OCCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1C
InChIInChI=1S/C21H30N2O3/c1-16-6-5-7-19(17(16)2)26-15-10-20(24)22-13-8-18(9-14-22)21(25)23-11-3-4-12-23/h5-7,18H,3-4,8-15H2,1-2H3
InChIKeyXNWNTJTVCFPXTE-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[3-(2,3-dimethylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 129368712
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
4-[3-(2,3-dimethylphenoxy)propanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 86983544
3-(2,3-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613323
N-cyclopropyl-2-[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 47024315
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
3-(2,3-dimethylphenoxy)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95283546
3-(2,3-dimethylphenoxy)-1-(1,2-oxazolidin-2-yl)propan-1-one
CID 113375704
(2R)-4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 94371112
4-[3-(2,3-dimethylphenoxy)propanoyl]morpholine-2-carboxamide
CID 49418283
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
azepan-1-yl-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]methanone
CID 134029841

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one (CID 55595949) is 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one is Cc1cccc(OCCC(=O)N2CCC(C(=O)N3CCCC3)CC2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
The InChIKey is XNWNTJTVCFPXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16-6-5-7-19(17(16)2)26-15-10-20(24)22-13-8-18(9-14-22)21(25)23-11-3-4-12-23/h5-7,18H,3-4,8-15H2,1-2H3.
What are the key properties of 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one?
3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one has a molecular weight of 358.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55595949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).