propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate

C27H29N3O4 — CID 54812904

IUPACpropyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-18-34-27(33)21-9-11-22(12-10-21)28-19-26(32)30-24-15-13-23(14-16-24)29-25(31)17-8-20-6-4-3-5-7-20/h3-7,9-16,28H,2,8,17-19H2,1H3,(H,29,31)(H,30,32)
InChIKeyPVNWHMBRQZTSKE-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.88
Rot. Bonds11

About propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate

propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate (PubChem CID 54812904) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
PubChem CID54812904
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namepropyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c1-2-18-34-27(33)21-9-11-22(12-10-21)28-19-26(32)30-24-15-13-23(14-16-24)29-25(31)17-8-20-6-4-3-5-7-20/h3-7,9-16,28H,2,8,17-19H2,1H3,(H,29,31)(H,30,32)
InChIKeyPVNWHMBRQZTSKE-UHFFFAOYSA-N
XLogP4.88
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54822023
2-ethoxyethyl 4-(3-phenylpropanoylamino)benzoate
CID 19172803
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
N-[4-[(2-anilinoacetyl)amino]phenyl]-3-phenylpropanamide
CID 54810342
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
N-ethyl-4-[[2-[4-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54839192
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937
propyl 4-[[2-[3-[3-(dimethylamino)-3-oxopropyl]anilino]acetyl]amino]benzoate
CID 54845872
propyl 4-[[2-[4-[ethyl(phenyl)carbamoyl]anilino]-2-oxoethyl]amino]benzoate
CID 54812803
N,N-diethyl-4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzamide
CID 54834109
propyl 4-[[2-(3-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54827051

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate (CID 54812904) is propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate is CCCOC(=O)c1ccc(NCC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2)cc1.
What is the InChIKey of propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate?
The InChIKey is PVNWHMBRQZTSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-18-34-27(33)21-9-11-22(12-10-21)28-19-26(32)30-24-15-13-23(14-16-24)29-25(31)17-8-20-6-4-3-5-7-20/h3-7,9-16,28H,2,8,17-19H2,1H3,(H,29,31)(H,30,32).
What are the key properties of propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate?
propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate has a molecular weight of 459.55 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate is sourced from PubChem (CID 54812904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).