[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium

C22H27ClN3O2+ — CID 9348623

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium
SMILESCN(C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H26ClN3O2/c1-25(14-21(27)24-19-12-6-5-11-18(19)23)15-22(28)26(2)20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,20H,7,9,13-15H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyPYAHFGJQPFROTH-FQEVSTJZSA-O
MW400.93 g/mol
LogP2.33
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium (PubChem CID 9348623) has the molecular formula C22H27ClN3O2+ and a molecular weight of 400.93 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium
PubChem CID9348623
Molecular FormulaC22H27ClN3O2+
Molecular Weight400.93 g/mol
Exact Mass400.18
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium
SMILESCN(C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H26ClN3O2/c1-25(14-21(27)24-19-12-6-5-11-18(19)23)15-22(28)26(2)20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,20H,7,9,13-15H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1
InChIKeyPYAHFGJQPFROTH-FQEVSTJZSA-O
XLogP2.33
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium
CID 9348330
N-(2-chlorophenyl)-2-[methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 9348624
N-(2-chlorophenyl)-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetamide
CID 9260612
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9254777
N-cyclopropyl-2-[methyl-[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 8910380
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9166290
3-(ethylamino)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 3064453
2-(tert-butylamino)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 112724240
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylazanium
CID 8843193
N-(2,6-dimethylphenyl)-2-[methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 9347975
N-(2-acetylphenyl)-2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]acetamide
CID 43025249
N-(4-fluorophenyl)-2-[methyl-[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]amino]acetamide
CID 9348212

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium (CID 9348623) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium is CN(C(=O)C[NH+](C)CC(=O)Nc1ccccc1Cl)[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium?
The InChIKey is PYAHFGJQPFROTH-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H26ClN3O2/c1-25(14-21(27)24-19-12-6-5-11-18(19)23)15-22(28)26(2)20-13-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-12,20H,7,9,13-15H2,1-2H3,(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium has a molecular weight of 400.93 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 9348623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).