3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one

C28H29ClN4O3 — CID 42663529

IUPAC3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C28H29ClN4O3/c1-36-18-17-33-26(24-7-2-3-8-25(24)28(33)35)30-22-11-9-20(10-12-22)27(34)32-15-13-31(14-16-32)23-6-4-5-21(29)19-23/h2-12,19,26,30H,13-18H2,1H3
InChIKeyVSYHAFDOHHNFRV-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.52
Rot. Bonds7

About 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one

3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one (PubChem CID 42663529) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
PubChem CID42663529
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC Name3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C28H29ClN4O3/c1-36-18-17-33-26(24-7-2-3-8-25(24)28(33)35)30-22-11-9-20(10-12-22)27(34)32-15-13-31(14-16-32)23-6-4-5-21(29)19-23/h2-12,19,26,30H,13-18H2,1H3
InChIKeyVSYHAFDOHHNFRV-UHFFFAOYSA-N
XLogP4.52
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The IUPAC name of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one (CID 42663529) is 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one is COCCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The InChIKey is VSYHAFDOHHNFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-36-18-17-33-26(24-7-2-3-8-25(24)28(33)35)30-22-11-9-20(10-12-22)27(34)32-15-13-31(14-16-32)23-6-4-5-21(29)19-23/h2-12,19,26,30H,13-18H2,1H3.
What are the key properties of 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one?
3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one has a molecular weight of 505.02 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]anilino]-2-(2-methoxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 42663529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).