(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide

C17H29N3O4 — CID 168891350

IUPAC(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide
SMILESCC.CCNC=O.COc1cccc(C(=O)N2CCC(N)C2)c1O
InChIInChI=1S/C12H16N2O3.C3H7NO.C2H6/c1-17-10-4-2-3-9(11(10)15)12(16)14-6-5-8(13)7-14;1-2-4-3-5;1-2/h2-4,8,15H,5-7,13H2,1H3;3H,2H2,1H3,(H,4,5);1-2H3
InChIKeyISTVOSUGNGBCMC-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.35
Rot. Bonds4

About (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide

(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide (PubChem CID 168891350) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide
PubChem CID168891350
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide
SMILESCC.CCNC=O.COc1cccc(C(=O)N2CCC(N)C2)c1O
InChIInChI=1S/C12H16N2O3.C3H7NO.C2H6/c1-17-10-4-2-3-9(11(10)15)12(16)14-6-5-8(13)7-14;1-2-4-3-5;1-2/h2-4,8,15H,5-7,13H2,1H3;3H,2H2,1H3,(H,4,5);1-2H3
InChIKeyISTVOSUGNGBCMC-UHFFFAOYSA-N
XLogP1.35
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-methoxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64599551
1-(2-hydroxy-3-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63007028
(4-chloropiperidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 63390939
[4-(1-aminoethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63597089
(2-hydroxy-3-methoxyphenyl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 114498303
[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
[(3R)-3-aminopyrrolidin-1-yl]-[2-(difluoromethoxy)-3-methoxyphenyl]methanone;hydrochloride
CID 119413193
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
(2,3-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119647989
1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
[2-(bromomethyl)morpholin-4-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 81212035
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide (CID 168891350) is (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide is CC.CCNC=O.COc1cccc(C(=O)N2CCC(N)C2)c1O.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide?
The InChIKey is ISTVOSUGNGBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.C3H7NO.C2H6/c1-17-10-4-2-3-9(11(10)15)12(16)14-6-5-8(13)7-14;1-2-4-3-5;1-2/h2-4,8,15H,5-7,13H2,1H3;3H,2H2,1H3,(H,4,5);1-2H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide?
(3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide has a molecular weight of 339.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone;ethane;N-ethylformamide is sourced from PubChem (CID 168891350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).