[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium

C23H32N3O3+ — CID 8555304

IUPAC[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-15(2)20-12-7-9-16(3)22(20)25-23(28)17(4)26(5)14-21(27)24-18-10-8-11-19(13-18)29-6/h7-13,15,17H,14H2,1-6H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1
InChIKeyBICNXVRZAUDYIE-KRWDZBQOSA-O
MW398.53 g/mol
LogP2.61
Rot. Bonds8

About [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium

[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8555304) has the molecular formula C23H32N3O3+ and a molecular weight of 398.53 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
PubChem CID8555304
Molecular FormulaC23H32N3O3+
Molecular Weight398.53 g/mol
Exact Mass398.24
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c1
InChIInChI=1S/C23H31N3O3/c1-15(2)20-12-7-9-16(3)22(20)25-23(28)17(4)26(5)14-21(27)24-18-10-8-11-19(13-18)29-6/h7-13,15,17H,14H2,1-6H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1
InChIKeyBICNXVRZAUDYIE-KRWDZBQOSA-O
XLogP2.61
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588243
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9287516
methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912939
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9198373
[2-(2,3-dimethylanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8552613
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium
CID 8767340
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
methyl-[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550192
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592727
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9286355
2-(3-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 132761053

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium (CID 8555304) is [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium is COc1cccc(NC(=O)C[NH+](C)[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is BICNXVRZAUDYIE-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H31N3O3/c1-15(2)20-12-7-9-16(3)22(20)25-23(28)17(4)26(5)14-21(27)24-18-10-8-11-19(13-18)29-6/h7-13,15,17H,14H2,1-6H3,(H,24,27)(H,25,28)/p+1/t17-/m0/s1.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium?
[2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 398.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl]-methyl-[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8555304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).