ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride

C18H32Cl2N2O4 — CID 3042861

IUPACethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OCCN(CC)CC)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H30N2O4.2ClH/c1-5-20(6-2)10-11-24-16-9-8-14(13-17(16)22-4)12-15(19)18(21)23-7-3;;/h8-9,13,15H,5-7,10-12,19H2,1-4H3;2*1H/t15-;;/m0../s1
InChIKeyQBUAICQNTTWDAF-CKUXDGONSA-N
MW411.37 g/mol
LogP2.69
Rot. Bonds11

About ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride

ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride (PubChem CID 3042861) has the molecular formula C18H32Cl2N2O4 and a molecular weight of 411.37 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride
PubChem CID3042861
Molecular FormulaC18H32Cl2N2O4
Molecular Weight411.37 g/mol
Exact Mass410.17
IUPAC Nameethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride
SMILESCCOC(=O)[C@@H](N)Cc1ccc(OCCN(CC)CC)c(OC)c1.Cl.Cl
InChIInChI=1S/C18H30N2O4.2ClH/c1-5-20(6-2)10-11-24-16-9-8-14(13-17(16)22-4)12-15(19)18(21)23-7-3;;/h8-9,13,15H,5-7,10-12,19H2,1-4H3;2*1H/t15-;;/m0../s1
InChIKeyQBUAICQNTTWDAF-CKUXDGONSA-N
XLogP2.69
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride 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

2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590
3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenylpropanoic acid
CID 22682030
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]acetic acid
CID 4258728
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
(2S)-2-amino-N-[(3-methoxy-4-propoxyphenyl)methyl]-N-propylbutanamide
CID 119268690
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
N-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 55931587
4-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 20992977
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride (CID 3042861) is ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride is CCOC(=O)[C@@H](N)Cc1ccc(OCCN(CC)CC)c(OC)c1.Cl.Cl.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride?
The InChIKey is QBUAICQNTTWDAF-CKUXDGONSA-N. The full InChI is InChI=1S/C18H30N2O4.2ClH/c1-5-20(6-2)10-11-24-16-9-8-14(13-17(16)22-4)12-15(19)18(21)23-7-3;;/h8-9,13,15H,5-7,10-12,19H2,1-4H3;2*1H/t15-;;/m0../s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride?
ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride has a molecular weight of 411.37 g/mol, XLogP of 2.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoate;dihydrochloride is sourced from PubChem (CID 3042861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).