(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione

C19H18N6O4 — CID 51660732

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(-n4cnnn4)cc3)C2=O)c(OC)c1
InChIInChI=1S/C19H18N6O4/c1-28-14-7-8-16(17(9-14)29-2)25-18(26)10-15(19(25)27)21-12-3-5-13(6-4-12)24-11-20-22-23-24/h3-9,11,15,21H,10H2,1-2H3/t15-/m0/s1
InChIKeyVETKDJVPBVXKTF-HNNXBMFYSA-N
MW394.39 g/mol
LogP1.42
Rot. Bonds6

About (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione

(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione (PubChem CID 51660732) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione
PubChem CID51660732
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(-n4cnnn4)cc3)C2=O)c(OC)c1
InChIInChI=1S/C19H18N6O4/c1-28-14-7-8-16(17(9-14)29-2)25-18(26)10-15(19(25)27)21-12-3-5-13(6-4-12)24-11-20-22-23-24/h3-9,11,15,21H,10H2,1-2H3/t15-/m0/s1
InChIKeyVETKDJVPBVXKTF-HNNXBMFYSA-N
XLogP1.42
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 43844652
(3S)-3-(4-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 51860153
1-(2,4-dimethoxyphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 22332764
(3R)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyanilino)pyrrolidine-2,5-dione
CID 51860142
(3R)-1-(2,4-dimethoxyphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 98188163
(3R)-3-(2-bromoanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 93235235
(3R)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethylanilino)pyrrolidine-2,5-dione
CID 51860137
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3R)-3-(2,3-dichloroanilino)-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 93235231
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 42891162

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione (CID 51660732) is (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Nc3ccc(-n4cnnn4)cc3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione?
The InChIKey is VETKDJVPBVXKTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-28-14-7-8-16(17(9-14)29-2)25-18(26)10-15(19(25)27)21-12-3-5-13(6-4-12)24-11-20-22-23-24/h3-9,11,15,21H,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione has a molecular weight of 394.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-[4-(tetrazol-1-yl)anilino]pyrrolidine-2,5-dione is sourced from PubChem (CID 51660732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).