[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

C21H25ClN3O2+ — CID 9053034

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)NC2CC2)cc1Cl
InChIInChI=1S/C21H24ClN3O2/c1-14-8-9-17(12-18(14)22)24-21(27)20(15-6-4-3-5-7-15)25(2)13-19(26)23-16-10-11-16/h3-9,12,16,20H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1
InChIKeyCKWVYJGWOLFZNX-FQEVSTJZSA-O
MW386.90 g/mol
LogP2.12
Rot. Bonds7

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (PubChem CID 9053034) has the molecular formula C21H25ClN3O2+ and a molecular weight of 386.90 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
PubChem CID9053034
Molecular FormulaC21H25ClN3O2+
Molecular Weight386.90 g/mol
Exact Mass386.16
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)NC2CC2)cc1Cl
InChIInChI=1S/C21H24ClN3O2/c1-14-8-9-17(12-18(14)22)24-21(27)20(15-6-4-3-5-7-15)25(2)13-19(26)23-16-10-11-16/h3-9,12,16,20H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1
InChIKeyCKWVYJGWOLFZNX-FQEVSTJZSA-O
XLogP2.12
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl]-methyl-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]azanium
CID 9053196
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-dimethylazanium
CID 2108164
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040937
[2-(4-chloroanilino)-2-oxoethyl]-[(1S)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]-methylazanium
CID 2515495
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8908981
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9044129
3-[[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]amino]-N-cyclopropylbenzamide
CID 41081211
[(1S)-2-(carbamoylamino)-2-oxo-1-phenylethyl]-[2-(3,4-dichloroanilino)-2-oxoethyl]-methylazanium
CID 8551653
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 9053407
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9303058
N'-(3-chloro-4-methylphenyl)-N-cycloheptylpropanediamide
CID 108951589

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium (CID 9053034) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+](C)CC(=O)NC2CC2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
The InChIKey is CKWVYJGWOLFZNX-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H24ClN3O2/c1-14-8-9-17(12-18(14)22)24-21(27)20(15-6-4-3-5-7-15)25(2)13-19(26)23-16-10-11-16/h3-9,12,16,20H,10-11,13H2,1-2H3,(H,23,26)(H,24,27)/p+1/t20-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium has a molecular weight of 386.90 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9053034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).