(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide

C22H26N4O3 — CID 119717688

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide
SMILESCCOc1cc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)ccc1OC
InChIInChI=1S/C22H26N4O3/c1-3-29-21-12-17(9-10-20(21)28-2)25-22(27)19(23)11-18-14-26(15-24-18)13-16-7-5-4-6-8-16/h4-10,12,14-15,19H,3,11,13,23H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyVSOMIBPKGZKPFT-IBGZPJMESA-N
MW394.48 g/mol
LogP2.85
Rot. Bonds9

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide (PubChem CID 119717688) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide
PubChem CID119717688
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide
SMILESCCOc1cc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)ccc1OC
InChIInChI=1S/C22H26N4O3/c1-3-29-21-12-17(9-10-20(21)28-2)25-22(27)19(23)11-18-14-26(15-24-18)13-16-7-5-4-6-8-16/h4-10,12,14-15,19H,3,11,13,23H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyVSOMIBPKGZKPFT-IBGZPJMESA-N
XLogP2.85
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
CID 119745766
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119753971
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[3-(methoxymethyl)phenyl]methyl]propanamide
CID 119718248
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide;dihydrochloride
CID 119688158
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 119718202
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
2-amino-N-(3-ethoxy-4-methoxyphenyl)propanamide;hydrochloride
CID 119286172
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide (CID 119717688) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide is CCOc1cc(NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)ccc1OC.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide?
The InChIKey is VSOMIBPKGZKPFT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-29-21-12-17(9-10-20(21)28-2)25-22(27)19(23)11-18-14-26(15-24-18)13-16-7-5-4-6-8-16/h4-10,12,14-15,19H,3,11,13,23H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-ethoxy-4-methoxyphenyl)propanamide is sourced from PubChem (CID 119717688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).