(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide

C19H28N4O3 — CID 32665247

IUPAC(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(CNCCn2ccnc2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C19H28N4O3/c1-5-25-18-12-16(13-20-8-10-23-11-9-21-14-23)6-7-17(18)26-15(2)19(24)22(3)4/h6-7,9,11-12,14-15,20H,5,8,10,13H2,1-4H3/t15-/m0/s1
InChIKeySAOHJNMADRLTRL-HNNXBMFYSA-N
MW360.46 g/mol
LogP1.93
Rot. Bonds10

About (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide

(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide (PubChem CID 32665247) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
PubChem CID32665247
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(CNCCn2ccnc2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C19H28N4O3/c1-5-25-18-12-16(13-20-8-10-23-11-9-21-14-23)6-7-17(18)26-15(2)19(24)22(3)4/h6-7,9,11-12,14-15,20H,5,8,10,13H2,1-4H3/t15-/m0/s1
InChIKeySAOHJNMADRLTRL-HNNXBMFYSA-N
XLogP1.93
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.93
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

2-[2-ethoxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]phenoxy]-N,N-dimethylpropanamide
CID 119108457
2-ethoxy-4-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 28832019
2-[4-(aminomethyl)-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 43122479
2-[2-methoxy-5-(propylaminomethyl)phenoxy]-N,N-dimethylpropanamide
CID 43278795
3-[(2-imidazol-1-ylethylamino)methyl]-N,N-dimethylbenzamide
CID 139020115
2-[2-ethoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 43278181
(2R)-2-[2-ethoxy-4-[(2-pyrrolidin-1-ylanilino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 97101119
4-[(2-imidazol-1-ylethylamino)methyl]benzene-1,2-diol
CID 60664482
3-imidazol-1-yl-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 54848745
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
3-imidazol-1-yl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 54848716
N-[(3-bromo-4-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29222813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide (CID 32665247) is (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide is CCOc1cc(CNCCn2ccnc2)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
The InChIKey is SAOHJNMADRLTRL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-5-25-18-12-16(13-20-8-10-23-11-9-21-14-23)6-7-17(18)26-15(2)19(24)22(3)4/h6-7,9,11-12,14-15,20H,5,8,10,13H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide?
(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide has a molecular weight of 360.46 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 32665247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).