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

C22H30ClNO5 — CID 93161034

IUPAC(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO5/c1-26-12-4-11-24(14-17-5-10-21(27-2)22(13-17)28-3)15-19(25)16-29-20-8-6-18(23)7-9-20/h5-10,13,19,25H,4,11-12,14-16H2,1-3H3/t19-/m0/s1
InChIKeyRAKXNOXHRSLQMM-IBGZPJMESA-N
MW423.94 g/mol
LogP3.64
Rot. Bonds13

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

(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (PubChem CID 93161034) has the molecular formula C22H30ClNO5 and a molecular weight of 423.94 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
PubChem CID93161034
Molecular FormulaC22H30ClNO5
Molecular Weight423.94 g/mol
Exact Mass423.18
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
SMILESCOCCCN(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO5/c1-26-12-4-11-24(14-17-5-10-21(27-2)22(13-17)28-3)15-19(25)16-29-20-8-6-18(23)7-9-20/h5-10,13,19,25H,4,11-12,14-16H2,1-3H3/t19-/m0/s1
InChIKeyRAKXNOXHRSLQMM-IBGZPJMESA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methylbutyl)amino]propan-2-ol
CID 93161148
(2S)-1-(4-chlorophenoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 93162860
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
(2S)-1-[(3,4-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93160834
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-(4-chlorophenoxy)-3-[(3-methoxyphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 42682308
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
(2S)-1-[(3,5-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160404

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol (CID 93161034) is (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is COCCCN(Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
The InChIKey is RAKXNOXHRSLQMM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30ClNO5/c1-26-12-4-11-24(14-17-5-10-21(27-2)22(13-17)28-3)15-19(25)16-29-20-8-6-18(23)7-9-20/h5-10,13,19,25H,4,11-12,14-16H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-[(3,4-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 (2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol is sourced from PubChem (CID 93161034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).