propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate

C25H26N2O4 — CID 54822023

IUPACpropyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-16-30-25(29)20-8-10-22(11-9-20)27-24(28)17-26-21-12-14-23(15-13-21)31-18-19-6-4-3-5-7-19/h3-15,26H,2,16-18H2,1H3,(H,27,28)
InChIKeyNVAKDDVRKULRSC-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.88
Rot. Bonds10

About propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate

propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate (PubChem CID 54822023) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
PubChem CID54822023
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namepropyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H26N2O4/c1-2-16-30-25(29)20-8-10-22(11-9-20)27-24(28)17-26-21-12-14-23(15-13-21)31-18-19-6-4-3-5-7-19/h3-15,26H,2,16-18H2,1H3,(H,27,28)
InChIKeyNVAKDDVRKULRSC-UHFFFAOYSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[2-(3-phenylmethoxyanilino)acetyl]amino]benzoate
CID 54827051
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
propyl 4-[[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]amino]benzoate
CID 54812904
propyl 4-[[2-[4-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54813023
N-[4-[[2-(4-phenylmethoxyanilino)acetyl]amino]phenyl]butanamide
CID 54821938
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N,N-dipropylbenzamide
CID 54832179
N,N-diethyl-4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzamide
CID 37221073
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
4-[[2-oxo-2-(4-phenylmethoxyanilino)ethyl]amino]-N-propan-2-ylbenzamide
CID 54840386
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-hydroxybenzoate
CID 2426200
propyl 4-[[2-(4-bromoanilino)acetyl]amino]benzoate
CID 54810937

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate (CID 54822023) is propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)CNc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate?
The InChIKey is NVAKDDVRKULRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-16-30-25(29)20-8-10-22(11-9-20)27-24(28)17-26-21-12-14-23(15-13-21)31-18-19-6-4-3-5-7-19/h3-15,26H,2,16-18H2,1H3,(H,27,28).
What are the key properties of propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate?
propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate has a molecular weight of 418.49 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(4-phenylmethoxyanilino)acetyl]amino]benzoate is sourced from PubChem (CID 54822023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).