[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate

C26H26ClN3O4 — CID 23107431

IUPAC[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate
SMILESCCN(CC)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NOC(=O)c2ccccc2)c1
InChIInChI=1S/C26H26ClN3O4/c1-3-30(4-2)17-18-9-8-12-20(15-18)24(31)28-23-14-13-21(27)16-22(23)25(32)29-34-26(33)19-10-6-5-7-11-19/h5-16H,3-4,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyUXJXLVPKTLWQGY-UHFFFAOYSA-N
MW479.96 g/mol
LogP4.94
Rot. Bonds8

About [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate

[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate (PubChem CID 23107431) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate.

Molecular Properties

Compound Name[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate
PubChem CID23107431
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate
SMILESCCN(CC)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NOC(=O)c2ccccc2)c1
InChIInChI=1S/C26H26ClN3O4/c1-3-30(4-2)17-18-9-8-12-20(15-18)24(31)28-23-14-13-21(27)16-22(23)25(32)29-34-26(33)19-10-6-5-7-11-19/h5-16H,3-4,17H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyUXJXLVPKTLWQGY-UHFFFAOYSA-N
XLogP4.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.96
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[[3-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(4-hydroxyphenyl)methylideneamino]benzamide
CID 136614363
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 23107530
3-(diethylaminomethyl)benzohydrazide
CID 63571195
5-chloro-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(3-methylphenyl)methylideneamino]benzamide
CID 66637341
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]benzoyl]amino]-5-chloro-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639120
3-(aminomethyl)-N-(4-chloro-2-methylphenyl)benzamide
CID 82546496
5-chloro-N-[[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]benzamide
CID 66638793
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-5-(2-methoxyethoxy)benzoic acid
CID 23107861
5-chloro-2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]benzoyl]amino]-N-[(3-hydroxyphenyl)methylideneamino]benzamide
CID 66637702
5-chloro-2-[[3-[[3-[[3-[[4-chloro-2-[[(4-methylphenyl)methylideneamino]carbamoyl]phenyl]carbamoyl]phenyl]methyl-methylamino]propyl-methylamino]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 123860014
3-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-N-phenylbenzamide
CID 47059686
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate?
The IUPAC name of [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate (CID 23107431) is [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate.
What is the SMILES notation for [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate?
The canonical SMILES for [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate is CCN(CC)Cc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)NOC(=O)c2ccccc2)c1.
What is the InChIKey of [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate?
The InChIKey is UXJXLVPKTLWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-3-30(4-2)17-18-9-8-12-20(15-18)24(31)28-23-14-13-21(27)16-22(23)25(32)29-34-26(33)19-10-6-5-7-11-19/h5-16H,3-4,17H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate?
[[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate has a molecular weight of 479.96 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-[[3-(diethylaminomethyl)benzoyl]amino]benzoyl]amino] benzoate is sourced from PubChem (CID 23107431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).