N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide

C29H40N4O3 — CID 56944101

IUPACN-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H40N4O3/c1-3-32(4-2)22-20-31-27(34)23-15-17-24(18-16-23)30-19-11-7-5-6-8-12-21-33-28(35)25-13-9-10-14-26(25)29(33)36/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3,(H,31,34)
InChIKeyHXDHELWESLGCRB-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.81
Rot. Bonds16

About N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide

N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide (PubChem CID 56944101) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide
PubChem CID56944101
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC NameN-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H40N4O3/c1-3-32(4-2)22-20-31-27(34)23-15-17-24(18-16-23)30-19-11-7-5-6-8-12-21-33-28(35)25-13-9-10-14-26(25)29(33)36/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3,(H,31,34)
InChIKeyHXDHELWESLGCRB-UHFFFAOYSA-N
XLogP4.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 2406200
4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715
N-[2-(diethylamino)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 78773962
N-[2-(dimethylamino)ethyl]-4-(octylamino)benzamide
CID 53361066
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
4-[(2-amino-2-methylpropanoyl)amino]-N-[2-(diethylamino)ethyl]benzamide;dihydrochloride
CID 119827825
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
CID 110839390
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
1-N,4-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,4-dicarboxamide
CID 139952705

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide (CID 56944101) is N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide is CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide?
The InChIKey is HXDHELWESLGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-3-32(4-2)22-20-31-27(34)23-15-17-24(18-16-23)30-19-11-7-5-6-8-12-21-33-28(35)25-13-9-10-14-26(25)29(33)36/h9-10,13-18,30H,3-8,11-12,19-22H2,1-2H3,(H,31,34).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide?
N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide has a molecular weight of 492.66 g/mol, XLogP of 4.81, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[8-(1,3-dioxoisoindol-2-yl)octylamino]benzamide is sourced from PubChem (CID 56944101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).