[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium

C22H25N2O5+ — CID 8016852

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
SMILESCCOC(=O)Nc1ccc2c(C[NH2+][C@@H](C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)/p+1/t14-/m0/s1
InChIKeyNKGODIXCUZZCTK-AWEZNQCLSA-O
MW397.45 g/mol
LogP3.19
Rot. Bonds7

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium (PubChem CID 8016852) has the molecular formula C22H25N2O5+ and a molecular weight of 397.45 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
PubChem CID8016852
Molecular FormulaC22H25N2O5+
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium
SMILESCCOC(=O)Nc1ccc2c(C[NH2+][C@@H](C)c3ccccc3OC)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)/p+1/t14-/m0/s1
InChIKeyNKGODIXCUZZCTK-AWEZNQCLSA-O
XLogP3.19
TPSA94.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
ethyl N-[4-[[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43049888
ethyl N-[4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-oxochromen-7-yl]carbamate
CID 43061695
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
ethyl N-[4-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]-2-oxochromen-7-yl]carbamate
CID 46405824
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
ethyl N-[4-[(4-methoxypiperidin-1-yl)methyl]-2-oxochromen-7-yl]carbamate
CID 55476397
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(4-methoxyphenoxy)acetate
CID 41463805
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium (CID 8016852) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium is CCOC(=O)Nc1ccc2c(C[NH2+][C@@H](C)c3ccccc3OC)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium?
The InChIKey is NKGODIXCUZZCTK-AWEZNQCLSA-O. The full InChI is InChI=1S/C22H24N2O5/c1-4-28-22(26)24-16-9-10-18-15(11-21(25)29-20(18)12-16)13-23-14(2)17-7-5-6-8-19(17)27-3/h5-12,14,23H,4,13H2,1-3H3,(H,24,26)/p+1/t14-/m0/s1.
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium has a molecular weight of 397.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl-[(1S)-1-(2-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 8016852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).