[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

C29H34N2O3S — CID 91237966

IUPAC[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCNC(=O)N(CCc1ccccc1)c1ccc(Sc2ccc(OC(=O)CCC)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-3-5-21-30-29(33)31(22-20-23-10-7-6-8-11-23)24-12-16-26(17-13-24)35-27-18-14-25(15-19-27)34-28(32)9-4-2/h6-8,10-19H,3-5,9,20-22H2,1-2H3,(H,30,33)
InChIKeyPAPGTZPOUUIYAT-UHFFFAOYSA-N
MW490.67 g/mol
LogP7.10
Rot. Bonds12

About [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate

[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (PubChem CID 91237966) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.

Molecular Properties

Compound Name[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
PubChem CID91237966
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
SMILESCCCCNC(=O)N(CCc1ccccc1)c1ccc(Sc2ccc(OC(=O)CCC)cc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-3-5-21-30-29(33)31(22-20-23-10-7-6-8-11-23)24-12-16-26(17-13-24)35-27-18-14-25(15-19-27)34-28(32)9-4-2/h6-8,10-19H,3-5,9,20-22H2,1-2H3,(H,30,33)
InChIKeyPAPGTZPOUUIYAT-UHFFFAOYSA-N
XLogP7.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 57.10
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'}

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Related Compounds

[4-[4-[benzylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90692041
[4-[3-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate
CID 91216328
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
[4-[3-[(2-phenoxyphenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl] butanoate
CID 90890174
2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
ethyl 2-[4-[4-[(4-butoxyphenyl)carbamoyl-(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500697
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
(4-phenylsulfanylphenyl) octanoate
CID 173421356
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423

Frequently Asked Questions

What is the IUPAC name of [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The IUPAC name of [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate (CID 91237966) is [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate.
What is the SMILES notation for [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The canonical SMILES for [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is CCCCNC(=O)N(CCc1ccccc1)c1ccc(Sc2ccc(OC(=O)CCC)cc2)cc1.
What is the InChIKey of [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
The InChIKey is PAPGTZPOUUIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-3-5-21-30-29(33)31(22-20-23-10-7-6-8-11-23)24-12-16-26(17-13-24)35-27-18-14-25(15-19-27)34-28(32)9-4-2/h6-8,10-19H,3-5,9,20-22H2,1-2H3,(H,30,33).
What are the key properties of [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate?
[4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate has a molecular weight of 490.67 g/mol, XLogP of 7.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[butylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl] butanoate is sourced from PubChem (CID 91237966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).