(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C19H20ClN2O3+ — CID 7448625

IUPAC(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H19ClN2O3/c1-2-25-16-8-6-15(7-9-16)22-18(23)11-17(19(22)24)21-12-13-4-3-5-14(20)10-13/h3-10,17,21H,2,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyMQEKTKCHBNFJAJ-KRWDZBQOSA-O
MW359.83 g/mol
LogP2.13
Rot. Bonds6

About (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7448625) has the molecular formula C19H20ClN2O3+ and a molecular weight of 359.83 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7448625
Molecular FormulaC19H20ClN2O3+
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C19H19ClN2O3/c1-2-25-16-8-6-15(7-9-16)22-18(23)11-17(19(22)24)21-12-13-4-3-5-14(20)10-13/h3-10,17,21H,2,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyMQEKTKCHBNFJAJ-KRWDZBQOSA-O
XLogP2.13
TPSA63.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4746469
(2,4-dichlorophenyl)methyl-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279544
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279556
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7317627
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
(3S)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 6977938
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4168854
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-thiophen-2-ylethyl)azanium
CID 7057836
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7448625) is (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is CCOc1ccc(N2C(=O)C[C@H]([NH2+]Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is MQEKTKCHBNFJAJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H19ClN2O3/c1-2-25-16-8-6-15(7-9-16)22-18(23)11-17(19(22)24)21-12-13-4-3-5-14(20)10-13/h3-10,17,21H,2,11-12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 359.83 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7448625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).