[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate

C41H48N6O6 — CID 53392656

IUPAC[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate
SMILESCCCCC(CC)C(=O)Nc1cccc(NC(=O)c2cc(OC(=O)c3ccccc3)cc(C(=O)Nc3cccc(NC(=O)C(CC)CCCC)n3)c2)n1
InChIInChI=1S/C41H48N6O6/c1-5-9-16-27(7-3)37(48)44-33-20-14-22-35(42-33)46-39(50)30-24-31(26-32(25-30)53-41(52)29-18-12-11-13-19-29)40(51)47-36-23-15-21-34(43-36)45-38(49)28(8-4)17-10-6-2/h11-15,18-28H,5-10,16-17H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51)
InChIKeyJUBCSJHRFQSCHG-UHFFFAOYSA-N
MW720.87 g/mol
LogP8.51
Rot. Bonds18

About [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate

[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate (PubChem CID 53392656) has the molecular formula C41H48N6O6 and a molecular weight of 720.87 g/mol. Its IUPAC name is [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate
PubChem CID53392656
Molecular FormulaC41H48N6O6
Molecular Weight720.87 g/mol
Exact Mass720.36
IUPAC Name[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate
SMILESCCCCC(CC)C(=O)Nc1cccc(NC(=O)c2cc(OC(=O)c3ccccc3)cc(C(=O)Nc3cccc(NC(=O)C(CC)CCCC)n3)c2)n1
InChIInChI=1S/C41H48N6O6/c1-5-9-16-27(7-3)37(48)44-33-20-14-22-35(42-33)46-39(50)30-24-31(26-32(25-30)53-41(52)29-18-12-11-13-19-29)40(51)47-36-23-15-21-34(43-36)45-38(49)28(8-4)17-10-6-2/h11-15,18-28H,5-10,16-17H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51)
InChIKeyJUBCSJHRFQSCHG-UHFFFAOYSA-N
XLogP8.51
TPSA168.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate with MolForge

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Related Compounds

2-ethyl-N-(6-methyl-2-pyridinyl)hexanamide
CID 3528260
N-(6-bromo-2-pyridinyl)-2-ethylhexanamide
CID 43520540
[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate
CID 163551989
N-[6-(2-ethylbutanoylamino)-2-pyridinyl]-2-methylpentanamide
CID 148676240
phenyl 2-ethylhexanoate
CID 11106897
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
(2R)-N-(3,3-diphenylpropyl)-2-ethylhexanamide
CID 7112392
2-ethyl-N-(3-ethylphenyl)hexanamide
CID 2930843
2-ethyl-N-(4-methyl-2-pyridinyl)hexanamide
CID 4195795
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
2-ethyl-N-(6-methyl-2-pyridinyl)butanamide
CID 5060766
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate?
The IUPAC name of [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate (CID 53392656) is [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate.
What is the SMILES notation for [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate?
The canonical SMILES for [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate is CCCCC(CC)C(=O)Nc1cccc(NC(=O)c2cc(OC(=O)c3ccccc3)cc(C(=O)Nc3cccc(NC(=O)C(CC)CCCC)n3)c2)n1.
What is the InChIKey of [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate?
The InChIKey is JUBCSJHRFQSCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O6/c1-5-9-16-27(7-3)37(48)44-33-20-14-22-35(42-33)46-39(50)30-24-31(26-32(25-30)53-41(52)29-18-12-11-13-19-29)40(51)47-36-23-15-21-34(43-36)45-38(49)28(8-4)17-10-6-2/h11-15,18-28H,5-10,16-17H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51).
What are the key properties of [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate?
[3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate has a molecular weight of 720.87 g/mol, XLogP of 8.51, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[6-(2-ethylhexanoylamino)-2-pyridinyl]carbamoyl]phenyl] benzoate is sourced from PubChem (CID 53392656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).