(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine

C20H28ClN3O3 — CID 128998295

IUPAC(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
SMILESCCOc1c(Cl)cc(CN[C@H]2CCCO[C@@H]2c2nccn2CC)cc1OC
InChIInChI=1S/C20H28ClN3O3/c1-4-24-9-8-22-20(24)19-16(7-6-10-27-19)23-13-14-11-15(21)18(26-5-2)17(12-14)25-3/h8-9,11-12,16,19,23H,4-7,10,13H2,1-3H3/t16-,19-/m0/s1
InChIKeyCLTSVJBLOAVLHV-LPHOPBHVSA-N
MW393.92 g/mol
LogP3.97
Rot. Bonds8

About (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine

(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine (PubChem CID 128998295) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
PubChem CID128998295
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine
SMILESCCOc1c(Cl)cc(CN[C@H]2CCCO[C@@H]2c2nccn2CC)cc1OC
InChIInChI=1S/C20H28ClN3O3/c1-4-24-9-8-22-20(24)19-16(7-6-10-27-19)23-13-14-11-15(21)18(26-5-2)17(12-14)25-3/h8-9,11-12,16,19,23H,4-7,10,13H2,1-3H3/t16-,19-/m0/s1
InChIKeyCLTSVJBLOAVLHV-LPHOPBHVSA-N
XLogP3.97
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine 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

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 2962391
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(5-methyl-2-pyridinyl)methyl]oxolan-3-amine
CID 128976336
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
CID 129333898
(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
CID 128976477
N-[(3-chloro-4,5-diethoxyphenyl)methyl]cyclopentanamine
CID 4717339
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]azepan-2-one;hydrochloride
CID 56797284
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717413
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992226
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111624552

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The IUPAC name of (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine (CID 128998295) is (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine.
What is the SMILES notation for (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The canonical SMILES for (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine is CCOc1c(Cl)cc(CN[C@H]2CCCO[C@@H]2c2nccn2CC)cc1OC.
What is the InChIKey of (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
The InChIKey is CLTSVJBLOAVLHV-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-4-24-9-8-22-20(24)19-16(7-6-10-27-19)23-13-14-11-15(21)18(26-5-2)17(12-14)25-3/h8-9,11-12,16,19,23H,4-7,10,13H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine?
(2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine has a molecular weight of 393.92 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(1-ethylimidazol-2-yl)oxan-3-amine is sourced from PubChem (CID 128998295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).