N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

C28H29N3O3 — CID 55416490

IUPACN-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C28H29N3O3/c1-3-30(4-2)18-21-14-12-20(13-15-21)17-29-26(32)23-9-7-8-22(16-23)19-31-27(33)24-10-5-6-11-25(24)28(31)34/h5-16H,3-4,17-19H2,1-2H3,(H,29,32)
InChIKeyNDJKYQISQIQDGZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.25
Rot. Bonds9

About N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide

N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (PubChem CID 55416490) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
PubChem CID55416490
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
SMILESCCN(CC)Cc1ccc(CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1
InChIInChI=1S/C28H29N3O3/c1-3-30(4-2)18-21-14-12-20(13-15-21)17-29-26(32)23-9-7-8-22(16-23)19-31-27(33)24-10-5-6-11-25(24)28(31)34/h5-16H,3-4,17-19H2,1-2H3,(H,29,32)
InChIKeyNDJKYQISQIQDGZ-UHFFFAOYSA-N
XLogP4.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(diethylaminomethyl)phenyl]methyl]-3-(methylsulfonylmethyl)benzamide
CID 17478307
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 9414396
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[di(propan-2-yl)amino]ethyl]benzamide
CID 46650963
3-[[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55877403
1-benzyl-N-[[4-(diethylaminomethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 24504538
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829754
N-[2-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9217155
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 60519917
4-(diethylaminomethyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55953894
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 60510389
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 46520228

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The IUPAC name of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide (CID 55416490) is N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is CCN(CC)Cc1ccc(CNC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)cc1.
What is the InChIKey of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
The InChIKey is NDJKYQISQIQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-30(4-2)18-21-14-12-20(13-15-21)17-29-26(32)23-9-7-8-22(16-23)19-31-27(33)24-10-5-6-11-25(24)28(31)34/h5-16H,3-4,17-19H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide?
N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 55416490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).