propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate

C23H29N3O4 — CID 54845872

IUPACpropyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2cccc(CCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-4-14-30-23(29)18-9-11-19(12-10-18)25-21(27)16-24-20-7-5-6-17(15-20)8-13-22(28)26(2)3/h5-7,9-12,15,24H,4,8,13-14,16H2,1-3H3,(H,25,27)
InChIKeyATPXYHSPCWQQRO-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.32
Rot. Bonds10

About propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate

propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate (PubChem CID 54845872) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate
PubChem CID54845872
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namepropyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2cccc(CCC(=O)N(C)C)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-4-14-30-23(29)18-9-11-19(12-10-18)25-21(27)16-24-20-7-5-6-17(15-20)8-13-22(28)26(2)3/h5-7,9-12,15,24H,4,8,13-14,16H2,1-3H3,(H,25,27)
InChIKeyATPXYHSPCWQQRO-UHFFFAOYSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate with MolForge

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Related Compounds

3-[3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845617
3-[3-[[2-(4-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845774
propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
CID 54812904
3-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]benzamide
CID 54842495
N,N-dimethyl-3-[3-[[2-oxo-2-[3-(propanoylamino)anilino]ethyl]amino]phenyl]propanamide
CID 54845974
N,N-dimethyl-3-[3-[[2-(3-methylanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 54845579
3-[3-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845719
N,N-dimethyl-3-[3-[[2-oxo-2-[4-(piperidine-1-carbonyl)anilino]ethyl]amino]phenyl]propanamide
CID 54845881
3-[3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]phenyl]-N,N-dimethylpropanamide
CID 54845549
N,N-dimethyl-3-[3-[[2-(naphthalen-2-ylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54845622
propyl 4-[[2-(3-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54827051
N-[3-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]-2-oxoethyl]amino]phenyl]benzamide
CID 54840675

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate (CID 54845872) is propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2cccc(CCC(=O)N(C)C)c2)cc1.
What is the InChIKey of propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate?
The InChIKey is ATPXYHSPCWQQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-14-30-23(29)18-9-11-19(12-10-18)25-21(27)16-24-20-7-5-6-17(15-20)8-13-22(28)26(2)3/h5-7,9-12,15,24H,4,8,13-14,16H2,1-3H3,(H,25,27).
What are the key properties of propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate?
propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate has a molecular weight of 411.50 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54845872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).