[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate

C22H27NO4 — CID 18788193

IUPAC[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate
SMILESCCCCOC(=O)Nc1ccccc1C(CC)c1cccc(OC(C)=O)c1
InChIInChI=1S/C22H27NO4/c1-4-6-14-26-22(25)23-21-13-8-7-12-20(21)19(5-2)17-10-9-11-18(15-17)27-16(3)24/h7-13,15,19H,4-6,14H2,1-3H3,(H,23,25)
InChIKeyAISKPAAIBBTGKG-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.50
Rot. Bonds8

About [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate

[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate (PubChem CID 18788193) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate
PubChem CID18788193
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate
SMILESCCCCOC(=O)Nc1ccccc1C(CC)c1cccc(OC(C)=O)c1
InChIInChI=1S/C22H27NO4/c1-4-6-14-26-22(25)23-21-13-8-7-12-20(21)19(5-2)17-10-9-11-18(15-17)27-16(3)24/h7-13,15,19H,4-6,14H2,1-3H3,(H,23,25)
InChIKeyAISKPAAIBBTGKG-UHFFFAOYSA-N
XLogP5.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
2-(butoxycarbonylamino)-6-propylbenzoic acid
CID 19845692
2-(butoxycarbonylamino)-6-butylbenzoic acid
CID 19845684
[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
butyl N-(1-phenylethyl)carbamate
CID 571821
[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
butyl N-(2-sulfamoylphenyl)carbamate
CID 140550140
butyl N-(2,6-diethylphenyl)carbamate
CID 19174090
methyl 2-[2-(butoxycarbonylamino)phenyl]-2-oxoacetate
CID 70472077
methyl 3-(butoxycarbonylamino)-2-hydroxybenzoate
CID 108745812
butyl N-[2-[[4-(butoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 141353878

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate?
The IUPAC name of [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate (CID 18788193) is [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate.
What is the SMILES notation for [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate?
The canonical SMILES for [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate is CCCCOC(=O)Nc1ccccc1C(CC)c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate?
The InChIKey is AISKPAAIBBTGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-6-14-26-22(25)23-21-13-8-7-12-20(21)19(5-2)17-10-9-11-18(15-17)27-16(3)24/h7-13,15,19H,4-6,14H2,1-3H3,(H,23,25).
What are the key properties of [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate?
[3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate has a molecular weight of 369.46 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(butoxycarbonylamino)phenyl]propyl]phenyl] acetate is sourced from PubChem (CID 18788193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).