[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

C18H22ClN4O2+ — CID 8710007

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C18H21ClN4O2/c1-12-6-4-7-14(13(12)2)21-16(24)10-23(3)11-17(25)22-15-8-5-9-20-18(15)19/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeyKVBNTAALCJJNMK-UHFFFAOYSA-O
MW361.85 g/mol
LogP1.44
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (PubChem CID 8710007) has the molecular formula C18H22ClN4O2+ and a molecular weight of 361.85 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
PubChem CID8710007
Molecular FormulaC18H22ClN4O2+
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
SMILESCc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2cccnc2Cl)c1C
InChIInChI=1S/C18H21ClN4O2/c1-12-6-4-7-14(13(12)2)21-16(24)10-23(3)11-17(25)22-15-8-5-9-20-18(15)19/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeyKVBNTAALCJJNMK-UHFFFAOYSA-O
XLogP1.44
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8559526
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287833
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287746
N-(2-chloro-3-pyridinyl)-2-(2,3-dimethylphenoxy)acetamide
CID 17099005
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 8678630
[2-(dimethylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8711968
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8553468
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(3,4-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287839
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9288101
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9288015
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 2657991

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium (CID 8710007) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is Cc1cccc(NC(=O)C[NH+](C)CC(=O)Nc2cccnc2Cl)c1C.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is KVBNTAALCJJNMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-6-4-7-14(13(12)2)21-16(24)10-23(3)11-17(25)22-15-8-5-9-20-18(15)19/h4-9H,10-11H2,1-3H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 361.85 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).