[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium

C15H16Cl2N3O+ — CID 9397823

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N3O/c1-10(11-4-6-12(16)7-5-11)19-9-14(21)20-13-3-2-8-18-15(13)17/h2-8,10,19H,9H2,1H3,(H,20,21)/p+1/t10-/m0/s1
InChIKeyUHXXYSXGQRBRKN-JTQLQIEISA-O
MW325.22 g/mol
LogP2.65
Rot. Bonds5

About [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium

[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium (PubChem CID 9397823) has the molecular formula C15H16Cl2N3O+ and a molecular weight of 325.22 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
PubChem CID9397823
Molecular FormulaC15H16Cl2N3O+
Molecular Weight325.22 g/mol
Exact Mass324.07
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C15H15Cl2N3O/c1-10(11-4-6-12(16)7-5-11)19-9-14(21)20-13-3-2-8-18-15(13)17/h2-8,10,19H,9H2,1H3,(H,20,21)/p+1/t10-/m0/s1
InChIKeyUHXXYSXGQRBRKN-JTQLQIEISA-O
XLogP2.65
TPSA58.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(2-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710340
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8919194
[(1R)-1-(4-bromophenyl)propyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium
CID 8710771
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(2,5-dichloroanilino)-2-oxoethyl]azanium
CID 9335625
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9336391
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9336001
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]azanium
CID 9336183
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
N-(2-chloro-3-pyridinyl)-2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetamide
CID 8923068
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136200

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium (CID 9397823) is [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1cccnc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
The InChIKey is UHXXYSXGQRBRKN-JTQLQIEISA-O. The full InChI is InChI=1S/C15H15Cl2N3O/c1-10(11-4-6-12(16)7-5-11)19-9-14(21)20-13-3-2-8-18-15(13)17/h2-8,10,19H,9H2,1H3,(H,20,21)/p+1/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium?
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium has a molecular weight of 325.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9397823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).