[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride

C21H27ClN2O4 — CID 119413073

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CC[C@@H](N)C2)ccc1OCCOc1ccccc1.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-2-25-20-14-16(21(24)23-11-10-17(22)15-23)8-9-19(20)27-13-12-26-18-6-4-3-5-7-18;/h3-9,14,17H,2,10-13,15,22H2,1H3;1H/t17-;/m1./s1
InChIKeyLQXAMLBGFCKVHG-UNTBIKODSA-N
MW406.91 g/mol
LogP3.14
Rot. Bonds8

About [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride (PubChem CID 119413073) has the molecular formula C21H27ClN2O4 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
PubChem CID119413073
Molecular FormulaC21H27ClN2O4
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride
SMILESCCOc1cc(C(=O)N2CC[C@@H](N)C2)ccc1OCCOc1ccccc1.Cl
InChIInChI=1S/C21H26N2O4.ClH/c1-2-25-20-14-16(21(24)23-11-10-17(22)15-23)8-9-19(20)27-13-12-26-18-6-4-3-5-7-18;/h3-9,14,17H,2,10-13,15,22H2,1H3;1H/t17-;/m1./s1
InChIKeyLQXAMLBGFCKVHG-UNTBIKODSA-N
XLogP3.14
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(3-ethoxy-4-propoxyphenyl)methanone
CID 119412089
[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 55844203
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(3,4-diethoxyphenyl)methanone
CID 122147673
1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
CID 126210649
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
[(3R)-3-aminopyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 81469149
[3-(aminomethyl)piperidin-1-yl]-(3,4-diethoxyphenyl)methanone;hydrochloride
CID 119464837
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519
[(3R)-3-aminopyrrolidin-1-yl]-[3-(2-phenylethoxy)phenyl]methanone
CID 125448030

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride (CID 119413073) is [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride is CCOc1cc(C(=O)N2CC[C@@H](N)C2)ccc1OCCOc1ccccc1.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride?
The InChIKey is LQXAMLBGFCKVHG-UNTBIKODSA-N. The full InChI is InChI=1S/C21H26N2O4.ClH/c1-2-25-20-14-16(21(24)23-11-10-17(22)15-23)8-9-19(20)27-13-12-26-18-6-4-3-5-7-18;/h3-9,14,17H,2,10-13,15,22H2,1H3;1H/t17-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119413073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).