[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C21H27ClN3O2+ — CID 9306614

IUPAC[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+][C@@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-14-9-11-17(12-10-14)24-20(26)13-25(4)21(27)16(3)23-15(2)18-7-5-6-8-19(18)22/h5-12,15-16,23H,13H2,1-4H3,(H,24,26)/p+1/t15-,16-/m0/s1
InChIKeyKHNJKTJMNOHDCV-HOTGVXAUSA-O
MW388.92 g/mol
LogP2.76
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9306614) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9306614
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+][C@@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O2/c1-14-9-11-17(12-10-14)24-20(26)13-25(4)21(27)16(3)23-15(2)18-7-5-6-8-19(18)22/h5-12,15-16,23H,13H2,1-4H3,(H,24,26)/p+1/t15-,16-/m0/s1
InChIKeyKHNJKTJMNOHDCV-HOTGVXAUSA-O
XLogP2.76
TPSA66.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 9306615
(2-chlorophenyl)methyl-methyl-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9057779
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 9264985
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 17484909
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 46563050
(2R)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-piperidin-1-ylpropanamide
CID 8894647
[(1R)-1-(2-chlorophenyl)ethyl]-[(2S)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9410215
(2S)-2-amino-N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119265149
2-[[(1S)-1-(2-chlorophenyl)ethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253059
(2S)-2-(1,3-dioxoisoindol-2-yl)-N,4-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 26195415
N-(2-anilino-2-oxoethyl)-N-methyl-2-(4-methylphenoxy)propanamide
CID 46808222
[2-(4-acetylanilino)-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 9307053

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9306614) is [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)[NH2+][C@@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is KHNJKTJMNOHDCV-HOTGVXAUSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-9-11-17(12-10-14)24-20(26)13-25(4)21(27)16(3)23-15(2)18-7-5-6-8-19(18)22/h5-12,15-16,23H,13H2,1-4H3,(H,24,26)/p+1/t15-,16-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
[(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 388.92 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl]-[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9306614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).