(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

C22H29ClN3O3+ — CID 9136940

IUPAC(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H28ClN3O3/c1-14-7-6-8-15(2)21(14)25-20(27)12-24-22(28)16(3)26(4)13-17-11-18(23)9-10-19(17)29-5/h6-11,16H,12-13H2,1-5H3,(H,24,28)(H,25,27)/p+1/t16-/m1/s1
InChIKeyXYHFTOFMPFWROW-MRXNPFEDSA-O
MW418.95 g/mol
LogP2.12
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 9136940) has the molecular formula C22H29ClN3O3+ and a molecular weight of 418.95 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
PubChem CID9136940
Molecular FormulaC22H29ClN3O3+
Molecular Weight418.95 g/mol
Exact Mass418.19
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H28ClN3O3/c1-14-7-6-8-15(2)21(14)25-20(27)12-24-22(28)16(3)26(4)13-17-11-18(23)9-10-19(17)29-5/h6-11,16H,12-13H2,1-5H3,(H,24,28)(H,25,27)/p+1/t16-/m1/s1
InChIKeyXYHFTOFMPFWROW-MRXNPFEDSA-O
XLogP2.12
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805658
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9036100
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-methylazanium
CID 9136792
(2-chloro-6-fluorophenyl)methyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9042523
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617185
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2509122
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 9136616
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9137082
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 2689916

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (CID 9136940) is (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc1c(C)cccc1C.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is XYHFTOFMPFWROW-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H28ClN3O3/c1-14-7-6-8-15(2)21(14)25-20(27)12-24-22(28)16(3)26(4)13-17-11-18(23)9-10-19(17)29-5/h6-11,16H,12-13H2,1-5H3,(H,24,28)(H,25,27)/p+1/t16-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 418.95 g/mol, XLogP of 2.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9136940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).