1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile

C18H19N5O — CID 18772240

IUPAC1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESN#CC1C=CCN1C(=O)C(N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C18H19N5O/c19-10-16-7-4-8-23(16)18(24)17(20)9-15-12-22(13-21-15)11-14-5-2-1-3-6-14/h1-7,12-13,16-17H,8-9,11,20H2
InChIKeyCJBIRMJFFACPSE-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.09
Rot. Bonds5

About 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile

1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 18772240) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
PubChem CID18772240
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESN#CC1C=CCN1C(=O)C(N)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C18H19N5O/c19-10-16-7-4-8-23(16)18(24)17(20)9-15-12-22(13-21-15)11-14-5-2-1-3-6-14/h1-7,12-13,16-17H,8-9,11,20H2
InChIKeyCJBIRMJFFACPSE-UHFFFAOYSA-N
XLogP1.09
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 119703068
(2S)-1-[2-amino-3-(4-fluorophenyl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
CID 70014813
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119806055
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
CID 119788597
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
CID 119732802
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
(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
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
CID 119803732
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-methyl-N-(oxolan-3-ylmethyl)propanamide;dihydrochloride
CID 119814556

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile (CID 18772240) is 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile is N#CC1C=CCN1C(=O)C(N)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is CJBIRMJFFACPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-10-16-7-4-8-23(16)18(24)17(20)9-15-12-22(13-21-15)11-14-5-2-1-3-6-14/h1-7,12-13,16-17H,8-9,11,20H2.
What are the key properties of 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile?
1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 321.38 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 18772240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).