[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone

C22H26N2O4 — CID 122147673

IUPAC[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)N2CCC(N)C2)cc1OCC
InChIInChI=1S/C22H26N2O4/c1-3-27-19-10-9-15(13-20(19)28-4-2)21(25)17-7-5-6-8-18(17)22(26)24-12-11-16(23)14-24/h5-10,13,16H,3-4,11-12,14,23H2,1-2H3
InChIKeyNXBZXEHYSQJZEI-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.89
Rot. Bonds7

About [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone

[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone (PubChem CID 122147673) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone
PubChem CID122147673
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2ccccc2C(=O)N2CCC(N)C2)cc1OCC
InChIInChI=1S/C22H26N2O4/c1-3-27-19-10-9-15(13-20(19)28-4-2)21(25)17-7-5-6-8-18(17)22(26)24-12-11-16(23)14-24/h5-10,13,16H,3-4,11-12,14,23H2,1-2H3
InChIKeyNXBZXEHYSQJZEI-UHFFFAOYSA-N
XLogP2.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
CID 119413073
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 126776764
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
CID 124611885
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613165
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
(3-ethoxy-4-methoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371667

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone?
The IUPAC name of [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone (CID 122147673) is [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)c2ccccc2C(=O)N2CCC(N)C2)cc1OCC.
What is the InChIKey of [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone?
The InChIKey is NXBZXEHYSQJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-19-10-9-15(13-20(19)28-4-2)21(25)17-7-5-6-8-18(17)22(26)24-12-11-16(23)14-24/h5-10,13,16H,3-4,11-12,14,23H2,1-2H3.
What are the key properties of [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone?
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone has a molecular weight of 382.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 122147673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).