[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium

C17H18ClN2O+ — CID 7437866

IUPAC[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH2+][C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-12-19-16(13-8-10-14(18)11-9-13)17(21)20-15-6-4-3-5-7-15/h2-11,16,19H,1,12H2,(H,20,21)/p+1/t16-/m0/s1
InChIKeyADMQJXLNCJBNLJ-INIZCTEOSA-O
MW301.80 g/mol
LogP2.77
Rot. Bonds6

About [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium

[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium (PubChem CID 7437866) has the molecular formula C17H18ClN2O+ and a molecular weight of 301.80 g/mol. Its IUPAC name is [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium
PubChem CID7437866
Molecular FormulaC17H18ClN2O+
Molecular Weight301.80 g/mol
Exact Mass301.11
IUPAC Name[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium
SMILESC=CC[NH2+][C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O/c1-2-12-19-16(13-8-10-14(18)11-9-13)17(21)20-15-6-4-3-5-7-15/h2-11,16,19H,1,12H2,(H,20,21)/p+1/t16-/m0/s1
InChIKeyADMQJXLNCJBNLJ-INIZCTEOSA-O
XLogP2.77
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-2-phenyl-2-(prop-2-enylamino)acetamide
CID 4883750
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-(prop-2-enylamino)acetamide
CID 2494683
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(2R)-2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-phenylpropanamide
CID 7731462
2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
1-(4-chlorophenyl)-3-[(1R,2R)-1,2-diphenyl-2-(phenylcarbamoylamino)ethyl]urea
CID 54084890
[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 2407048
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
N-[(2R)-1-anilino-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 40701331
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium?
The IUPAC name of [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium (CID 7437866) is [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium.
What is the SMILES notation for [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium?
The canonical SMILES for [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium is C=CC[NH2+][C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium?
The InChIKey is ADMQJXLNCJBNLJ-INIZCTEOSA-O. The full InChI is InChI=1S/C17H17ClN2O/c1-2-12-19-16(13-8-10-14(18)11-9-13)17(21)20-15-6-4-3-5-7-15/h2-11,16,19H,1,12H2,(H,20,21)/p+1/t16-/m0/s1.
What are the key properties of [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium?
[(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium has a molecular weight of 301.80 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-anilino-1-(4-chlorophenyl)-2-oxoethyl]-prop-2-enylazanium is sourced from PubChem (CID 7437866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).