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

C22H27N3O4 — CID 54838891

IUPACpropyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate
SMILESCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-3-12-23-21(27)17-6-5-7-19(14-17)24-15-20(26)25-18-10-8-16(9-11-18)22(28)29-13-4-2/h5-11,14,24H,3-4,12-13,15H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyQHHLQGWYTZOEEF-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.44
Rot. Bonds10

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

propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate (PubChem CID 54838891) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate
PubChem CID54838891
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namepropyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate
SMILESCCCNC(=O)c1cccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)c1
InChIInChI=1S/C22H27N3O4/c1-3-12-23-21(27)17-6-5-7-19(14-17)24-15-20(26)25-18-10-8-16(9-11-18)22(28)29-13-4-2/h5-11,14,24H,3-4,12-13,15H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyQHHLQGWYTZOEEF-UHFFFAOYSA-N
XLogP3.44
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-[[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54812704
3-[[2-(3-acetylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 52703555
3-[[2-[4-(dipropylcarbamoyl)anilino]-2-oxoethyl]amino]-N-propylbenzamide
CID 54839041
3-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]-N-propylbenzamide
CID 54838865
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
3-[[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 55898611
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817106
3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-propylbenzamide
CID 54815949
3-[[2-(3,5-dichloroanilino)-2-oxoethyl]amino]-N-propylbenzamide
CID 54838861
3-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811111
propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 54816569
4-[[2-(3-chloroanilino)acetyl]amino]-N-propylbenzamide
CID 54809400

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate (CID 54838891) is propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate is CCCNC(=O)c1cccc(NCC(=O)Nc2ccc(C(=O)OCCC)cc2)c1.
What is the InChIKey of propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate?
The InChIKey is QHHLQGWYTZOEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-12-23-21(27)17-6-5-7-19(14-17)24-15-20(26)25-18-10-8-16(9-11-18)22(28)29-13-4-2/h5-11,14,24H,3-4,12-13,15H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate?
propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate has a molecular weight of 397.48 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-[3-(propylcarbamoyl)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 54838891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).