N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

C22H26N2O4 — CID 3240863

IUPACN-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC
InChIInChI=1S/C22H26N2O4/c1-5-14(2)23-21(25)20-17-8-6-7-9-18(17)22(26)24(20)13-15-12-16(27-3)10-11-19(15)28-4/h6-12,14,20H,5,13H2,1-4H3,(H,23,25)
InChIKeyFBQKXKGDCFEGLT-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.32
Rot. Bonds7

About N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 3240863) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID3240863
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC
InChIInChI=1S/C22H26N2O4/c1-5-14(2)23-21(25)20-17-8-6-7-9-18(17)22(26)24(20)13-15-12-16(27-3)10-11-19(15)28-4/h6-12,14,20H,5,13H2,1-4H3,(H,23,25)
InChIKeyFBQKXKGDCFEGLT-UHFFFAOYSA-N
XLogP3.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 3240863) is N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1cc(OC)ccc1OC.
What is the InChIKey of N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is FBQKXKGDCFEGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-14(2)23-21(25)20-17-8-6-7-9-18(17)22(26)24(20)13-15-12-16(27-3)10-11-19(15)28-4/h6-12,14,20H,5,13H2,1-4H3,(H,23,25).
What are the key properties of N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide?
N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 3240863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).