2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride

C22H28ClFN2O3 — CID 87707622

IUPAC2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride
SMILESCOc1cc(CCNC(C=O)N2CCCC2)ccc1OCc1cccc(F)c1.Cl
InChIInChI=1S/C22H27FN2O3.ClH/c1-27-21-14-17(9-10-24-22(15-26)25-11-2-3-12-25)7-8-20(21)28-16-18-5-4-6-19(23)13-18;/h4-8,13-15,22,24H,2-3,9-12,16H2,1H3;1H
InChIKeyHXKLKWKHNIMIBY-UHFFFAOYSA-N
MW422.93 g/mol
LogP3.59
Rot. Bonds10

About 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride

2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride (PubChem CID 87707622) has the molecular formula C22H28ClFN2O3 and a molecular weight of 422.93 g/mol. Its IUPAC name is 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride
PubChem CID87707622
Molecular FormulaC22H28ClFN2O3
Molecular Weight422.93 g/mol
Exact Mass422.18
IUPAC Name2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride
SMILESCOc1cc(CCNC(C=O)N2CCCC2)ccc1OCc1cccc(F)c1.Cl
InChIInChI=1S/C22H27FN2O3.ClH/c1-27-21-14-17(9-10-24-22(15-26)25-11-2-3-12-25)7-8-20(21)28-16-18-5-4-6-19(23)13-18;/h4-8,13-15,22,24H,2-3,9-12,16H2,1H3;1H
InChIKeyHXKLKWKHNIMIBY-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 66591901
methyl 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]propanoate
CID 59596823
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-N-methylacetamide
CID 59596835
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
4-(chloromethyl)-1-[(3-fluorophenyl)methoxy]-2-methoxybenzene
CID 29053593
1-(4-ethylpiperazin-1-yl)-3-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45222649
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetamide;hydrochloride
CID 66591267
1-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
2-[benzyl-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]amino]acetic acid
CID 142696090
3-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylaniline
CID 126115607
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
3-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-N,N-dimethylpropan-1-amine
CID 170866274

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride?
The IUPAC name of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride (CID 87707622) is 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride.
What is the SMILES notation for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride?
The canonical SMILES for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride is COc1cc(CCNC(C=O)N2CCCC2)ccc1OCc1cccc(F)c1.Cl.
What is the InChIKey of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride?
The InChIKey is HXKLKWKHNIMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3.ClH/c1-27-21-14-17(9-10-24-22(15-26)25-11-2-3-12-25)7-8-20(21)28-16-18-5-4-6-19(23)13-18;/h4-8,13-15,22,24H,2-3,9-12,16H2,1H3;1H.
What are the key properties of 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride?
2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethylamino]-2-pyrrolidin-1-ylacetaldehyde;hydrochloride is sourced from PubChem (CID 87707622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).