[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

C22H31N2O4+ — CID 9494600

IUPAC[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccccc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H30N2O4/c1-6-27-19-11-9-8-10-18(19)23-22(25)16(3)24(4)15-17-12-13-20(28-7-2)21(14-17)26-5/h8-14,16H,6-7,15H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeyLEALRVOXCSYUHI-MRXNPFEDSA-O
MW387.50 g/mol
LogP2.53
Rot. Bonds10

About [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (PubChem CID 9494600) has the molecular formula C22H31N2O4+ and a molecular weight of 387.50 g/mol. Its IUPAC name is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
PubChem CID9494600
Molecular FormulaC22H31N2O4+
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
SMILESCCOc1ccccc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H30N2O4/c1-6-27-19-11-9-8-10-18(19)23-22(25)16(3)24(4)15-17-12-13-20(28-7-2)21(14-17)26-5/h8-14,16H,6-7,15H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1
InChIKeyLEALRVOXCSYUHI-MRXNPFEDSA-O
XLogP2.53
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054254
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium
CID 9494704
(2S)-2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(2-ethoxyphenyl)propanamide
CID 9461387
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2-ethoxyphenyl)propanamide
CID 8730577
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694030
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8694028
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 9268646
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 8774013
4-(2-ethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496044

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium (CID 9494600) is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is CCOc1ccccc1NC(=O)[C@@H](C)[NH+](C)Cc1ccc(OCC)c(OC)c1.
What is the InChIKey of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
The InChIKey is LEALRVOXCSYUHI-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H30N2O4/c1-6-27-19-11-9-8-10-18(19)23-22(25)16(3)24(4)15-17-12-13-20(28-7-2)21(14-17)26-5/h8-14,16H,6-7,15H2,1-5H3,(H,23,25)/p+1/t16-/m1/s1.
What are the key properties of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium?
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium has a molecular weight of 387.50 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9494600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).