(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide

C16H20N4O — CID 119672782

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H20N4O/c1-2-8-18-16(21)15(17)9-14-11-20(12-19-14)10-13-6-4-3-5-7-13/h2-7,11-12,15H,1,8-10,17H2,(H,18,21)/t15-/m0/s1
InChIKeyZPQCZQJGEDHHML-HNNXBMFYSA-N
MW284.36 g/mol
LogP1.10
Rot. Bonds7

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide (PubChem CID 119672782) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
PubChem CID119672782
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H20N4O/c1-2-8-18-16(21)15(17)9-14-11-20(12-19-14)10-13-6-4-3-5-7-13/h2-7,11-12,15H,1,8-10,17H2,(H,18,21)/t15-/m0/s1
InChIKeyZPQCZQJGEDHHML-HNNXBMFYSA-N
XLogP1.10
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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,N-bis(prop-2-enyl)propanamide
CID 120607749
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-phenoxypropyl)propanamide
CID 119694927
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2,2-dimethyl-3-phenylpropyl)propanamide;dihydrochloride
CID 119794372
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[3-oxo-3-(propan-2-ylamino)propyl]propanamide
CID 119703884
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-hydroxy-4,4-dimethylpentyl)propanamide;dihydrochloride
CID 119793086
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 119836676
(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-[2-oxo-2-(propylamino)ethyl]propanamide;dihydrochloride
CID 119689840
methyl 3-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2,2-dimethylpropanoate
CID 119789404
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-methyl-2-(2-methylphenyl)propyl]propanamide
CID 119756910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide (CID 119672782) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide?
The InChIKey is ZPQCZQJGEDHHML-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-8-18-16(21)15(17)9-14-11-20(12-19-14)10-13-6-4-3-5-7-13/h2-7,11-12,15H,1,8-10,17H2,(H,18,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide has a molecular weight of 284.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 119672782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).