N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide

C33H33N3O2 — CID 4535326

IUPACN-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H33N3O2/c1-2-21-36-31(29-18-9-10-19-30(29)33(36)38)34-28-17-11-16-27(23-28)32(37)35(24-26-14-7-4-8-15-26)22-20-25-12-5-3-6-13-25/h3-19,23,31,34H,2,20-22,24H2,1H3
InChIKeyXYWFBVQUIIUGNW-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.55
Rot. Bonds10

About N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide

N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 4535326) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
PubChem CID4535326
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC NameN-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C33H33N3O2/c1-2-21-36-31(29-18-9-10-19-30(29)33(36)38)34-28-17-11-16-27(23-28)32(37)35(24-26-14-7-4-8-15-26)22-20-25-12-5-3-6-13-25/h3-19,23,31,34H,2,20-22,24H2,1H3
InChIKeyXYWFBVQUIIUGNW-UHFFFAOYSA-N
XLogP6.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide (CID 4535326) is N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide is CCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide?
The InChIKey is XYWFBVQUIIUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-2-21-36-31(29-18-9-10-19-30(29)33(36)38)34-28-17-11-16-27(23-28)32(37)35(24-26-14-7-4-8-15-26)22-20-25-12-5-3-6-13-25/h3-19,23,31,34H,2,20-22,24H2,1H3.
What are the key properties of N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide?
N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 503.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4535326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).