2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde

C22H29ClN2O3 — CID 88718978

IUPAC2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde
SMILESCOC(CNC(C)Cc1ccc(OC(C=O)N(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H29ClN2O3/c1-16(24-14-21(27-4)18-6-5-7-19(23)13-18)12-17-8-10-20(11-9-17)28-22(15-26)25(2)3/h5-11,13,15-16,21-22,24H,12,14H2,1-4H3
InChIKeySJSNHYVGIQSIFV-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.71
Rot. Bonds11

About 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde

2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde (PubChem CID 88718978) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde.

Molecular Properties

Compound Name2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde
PubChem CID88718978
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Name2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde
SMILESCOC(CNC(C)Cc1ccc(OC(C=O)N(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H29ClN2O3/c1-16(24-14-21(27-4)18-6-5-7-19(23)13-18)12-17-8-10-20(11-9-17)28-22(15-26)25(2)3/h5-11,13,15-16,21-22,24H,12,14H2,1-4H3
InChIKeySJSNHYVGIQSIFV-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]propanoate
CID 70479804
N-[2-(3-chlorophenyl)-2-methoxyethyl]-1-[4-(methylaminomethyl)phenyl]propan-2-amine;dihydrochloride
CID 70458276
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hexoxyethyl]amino]propyl]phenoxy]acetate
CID 54032734
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
CID 70471616
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
CID 173322441
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methoxyphenyl)propan-2-amine
CID 81362729
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-methoxyethyl]-methylamino]propyl]phenoxy]acetate;hydrochloride
CID 70381336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde?
The IUPAC name of 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde (CID 88718978) is 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde.
What is the SMILES notation for 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde?
The canonical SMILES for 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde is COC(CNC(C)Cc1ccc(OC(C=O)N(C)C)cc1)c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde?
The InChIKey is SJSNHYVGIQSIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-16(24-14-21(27-4)18-6-5-7-19(23)13-18)12-17-8-10-20(11-9-17)28-22(15-26)25(2)3/h5-11,13,15-16,21-22,24H,12,14H2,1-4H3.
What are the key properties of 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde?
2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde has a molecular weight of 404.94 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-(3-chlorophenyl)-2-methoxyethyl]amino]propyl]phenoxy]-2-(dimethylamino)acetaldehyde is sourced from PubChem (CID 88718978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).