(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C22H29ClN3O3+ — CID 9137082

IUPAC(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H28ClN3O3/c1-15-6-9-19(10-7-15)24-21(27)14-26(4)22(28)16(2)25(3)13-17-12-18(23)8-11-20(17)29-5/h6-12,16H,13-14H2,1-5H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyPECIOHLEDPVXIV-INIZCTEOSA-O
MW418.95 g/mol
LogP2.16
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9137082) has the molecular formula C22H29ClN3O3+ and a molecular weight of 418.95 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9137082
Molecular FormulaC22H29ClN3O3+
Molecular Weight418.95 g/mol
Exact Mass418.19
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H28ClN3O3/c1-15-6-9-19(10-7-15)24-21(27)14-26(4)22(28)16(2)25(3)13-17-12-18(23)8-11-20(17)29-5/h6-12,16H,13-14H2,1-5H3,(H,24,27)/p+1/t16-/m0/s1
InChIKeyPECIOHLEDPVXIV-INIZCTEOSA-O
XLogP2.16
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethoxyphenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9058354
(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9057779
[2-(4-chloroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 9040057
methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434176
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-methylazanium
CID 9136792
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
(5-chloro-2-methoxyphenyl)methyl-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9136940
[(2S)-1-anilino-1-oxopropan-2-yl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805602
(5-chloro-2-methoxyphenyl)methyl-[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9137199
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664280
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 9136429
4-[[2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 9136923

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9137082) is (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is COc1ccc(Cl)cc1C[NH+](C)[C@@H](C)C(=O)N(C)CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is PECIOHLEDPVXIV-INIZCTEOSA-O. The full InChI is InChI=1S/C22H28ClN3O3/c1-15-6-9-19(10-7-15)24-21(27)14-26(4)22(28)16(2)25(3)13-17-12-18(23)8-11-20(17)29-5/h6-12,16H,13-14H2,1-5H3,(H,24,27)/p+1/t16-/m0/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 418.95 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9137082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).