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

C17H21ClN3O3+ — CID 8709121

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2cccnc2Cl)c1OC
InChIInChI=1S/C17H20ClN3O3/c1-21(10-12-6-4-8-14(23-2)16(12)24-3)11-15(22)20-13-7-5-9-19-17(13)18/h4-9H,10-11H2,1-3H3,(H,20,22)/p+1
InChIKeyDHUYGWOMCCKKBD-UHFFFAOYSA-O
MW350.83 g/mol
LogP1.41
Rot. Bonds7

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

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 8709121) has the molecular formula C17H21ClN3O3+ and a molecular weight of 350.83 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
PubChem CID8709121
Molecular FormulaC17H21ClN3O3+
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1cccc(C[NH+](C)CC(=O)Nc2cccnc2Cl)c1OC
InChIInChI=1S/C17H20ClN3O3/c1-21(10-12-6-4-8-14(23-2)16(12)24-3)11-15(22)20-13-7-5-9-19-17(13)18/h4-9H,10-11H2,1-3H3,(H,20,22)/p+1
InChIKeyDHUYGWOMCCKKBD-UHFFFAOYSA-O
XLogP1.41
TPSA64.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 8678630
(2,3-dimethoxyphenyl)methyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2699286
(2-methoxyphenyl)methyl-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 2548867
(2,3-dimethoxyphenyl)methyl-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9196682
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196538
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,6-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8559526
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8710007
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196740
(2,3-dimethoxyphenyl)methyl-methyl-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8709137
(2,4-dichlorophenyl)methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9196953
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738
N,2-bis(2-chloro-3-pyridinyl)acetamide
CID 139691100

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium (CID 8709121) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium is COc1cccc(C[NH+](C)CC(=O)Nc2cccnc2Cl)c1OC.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is DHUYGWOMCCKKBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O3/c1-21(10-12-6-4-8-14(23-2)16(12)24-3)11-15(22)20-13-7-5-9-19-17(13)18/h4-9H,10-11H2,1-3H3,(H,20,22)/p+1.
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 350.83 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8709121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).