3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione

C27H23ClN2O3 — CID 142659089

IUPAC3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NC2CCN(Cc3ccccc3)C2)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O
InChIInChI=1S/C27H23ClN2O3/c28-19-11-12-22(23(15-19)33-21-9-5-2-6-10-21)24-25(27(32)26(24)31)29-20-13-14-30(17-20)16-18-7-3-1-4-8-18/h1-12,15,20,29H,13-14,16-17H2
InChIKeyFDWNPZHCRNJWBF-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.08
Rot. Bonds7

About 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione

3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 142659089) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
PubChem CID142659089
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NC2CCN(Cc3ccccc3)C2)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O
InChIInChI=1S/C27H23ClN2O3/c28-19-11-12-22(23(15-19)33-21-9-5-2-6-10-21)24-25(27(32)26(24)31)29-20-13-14-30(17-20)16-18-7-3-1-4-8-18/h1-12,15,20,29H,13-14,16-17H2
InChIKeyFDWNPZHCRNJWBF-UHFFFAOYSA-N
XLogP5.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
3-(1,3-benzodioxol-5-ylmethylamino)-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione
CID 142659013
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
6-[(1-benzylpyrrolidin-3-yl)amino]-2-(3-chlorophenyl)benzo[de]isoquinoline-1,3-dione
CID 11548873
2-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethoxy]-5-chlorobenzamide
CID 24598910
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
2-N-(1-benzylpyrrolidin-3-yl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 130559113
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]acetamide
CID 9137299
1-benzyl-N-(5-chloro-2-ethoxyphenyl)piperidin-4-amine
CID 113232473
(2R)-N-[(4-chlorophenyl)methyl]-4-[(4-fluoro-3-phenoxyphenyl)methyl]-2-methylpiperazine-1-carboxamide
CID 72545765
N-(5-chloro-2-phenoxyphenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924914

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione (CID 142659089) is 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione is O=c1c(NC2CCN(Cc3ccccc3)C2)c(-c2ccc(Cl)cc2Oc2ccccc2)c1=O.
What is the InChIKey of 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is FDWNPZHCRNJWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c28-19-11-12-22(23(15-19)33-21-9-5-2-6-10-21)24-25(27(32)26(24)31)29-20-13-14-30(17-20)16-18-7-3-1-4-8-18/h1-12,15,20,29H,13-14,16-17H2.
What are the key properties of 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione?
3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 458.95 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrrolidin-3-yl)amino]-4-(4-chloro-2-phenoxyphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).