benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium

C18H19ClN3O+ — CID 9274779

IUPACbenzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+](C)Cc1ccccc1
InChIInChI=1S/C18H18ClN3O/c1-13(22(2)12-14-6-4-3-5-7-14)18(23)21-16-9-8-15(11-20)17(19)10-16/h3-10,13H,12H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyHIFBTZCVKNPNPY-CYBMUJFWSA-O
MW328.82 g/mol
LogP2.25
Rot. Bonds5

About benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium

benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium (PubChem CID 9274779) has the molecular formula C18H19ClN3O+ and a molecular weight of 328.82 g/mol. Its IUPAC name is benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
PubChem CID9274779
Molecular FormulaC18H19ClN3O+
Molecular Weight328.82 g/mol
Exact Mass328.12
IUPAC Namebenzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium
SMILESC[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+](C)Cc1ccccc1
InChIInChI=1S/C18H18ClN3O/c1-13(22(2)12-14-6-4-3-5-7-14)18(23)21-16-9-8-15(11-20)17(19)10-16/h3-10,13H,12H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyHIFBTZCVKNPNPY-CYBMUJFWSA-O
XLogP2.25
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
benzyl-methyl-[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]azanium
CID 9274719
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
(2S)-N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)propanamide
CID 67012255
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 2658151
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514381
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8514383

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium (CID 9274779) is benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium is C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+](C)Cc1ccccc1.
What is the InChIKey of benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium?
The InChIKey is HIFBTZCVKNPNPY-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H18ClN3O/c1-13(22(2)12-14-6-4-3-5-7-14)18(23)21-16-9-8-15(11-20)17(19)10-16/h3-10,13H,12H2,1-2H3,(H,21,23)/p+1/t13-/m1/s1.
What are the key properties of benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium?
benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium has a molecular weight of 328.82 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9274779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).