1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol

C22H30ClNO5 — CID 46007052

IUPAC1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1cccc(OC)c1OC)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO5/c1-26-13-5-12-24(14-17-6-4-7-21(27-2)22(17)28-3)15-19(25)16-29-20-10-8-18(23)9-11-20/h4,6-11,19,25H,5,12-16H2,1-3H3
InChIKeyHZSIGRCNSKUDIZ-UHFFFAOYSA-N
MW423.94 g/mol
LogP3.64
Rot. Bonds13

About 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol

1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (PubChem CID 46007052) has the molecular formula C22H30ClNO5 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
PubChem CID46007052
Molecular FormulaC22H30ClNO5
Molecular Weight423.94 g/mol
Exact Mass423.18
IUPAC Name1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1cccc(OC)c1OC)CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO5/c1-26-13-5-12-24(14-17-6-4-7-21(27-2)22(17)28-3)15-19(25)16-29-20-10-8-18(23)9-11-20/h4,6-11,19,25H,5,12-16H2,1-3H3
InChIKeyHZSIGRCNSKUDIZ-UHFFFAOYSA-N
XLogP3.64
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
1-(4-chlorophenoxy)-3-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46006759
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 93161034
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
(2R)-1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-phenoxypropan-2-ol
CID 93147109
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93161575
(2S)-1-[(2,3-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93147261
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161579
1-[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-phenoxypropan-2-ol
CID 42682366
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (CID 46007052) is 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is COCCCN(Cc1cccc(OC)c1OC)CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The InChIKey is HZSIGRCNSKUDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO5/c1-26-13-5-12-24(14-17-6-4-7-21(27-2)22(17)28-3)15-19(25)16-29-20-10-8-18(23)9-11-20/h4,6-11,19,25H,5,12-16H2,1-3H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol has a molecular weight of 423.94 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is sourced from PubChem (CID 46007052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).