4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide

C36H40N2O2 — CID 143013733

IUPAC4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
SMILESC=C(Nc1ccc(Oc2cccc(CNC(=O)c3ccc(CCCC)cc3)c2)cc1)c1ccc(CCCC)cc1
InChIInChI=1S/C36H40N2O2/c1-4-6-9-28-13-17-31(18-14-28)27(3)38-33-21-23-34(24-22-33)40-35-12-8-11-30(25-35)26-37-36(39)32-19-15-29(16-20-32)10-7-5-2/h8,11-25,38H,3-7,9-10,26H2,1-2H3,(H,37,39)
InChIKeyLSTVRSSNYRASIN-UHFFFAOYSA-N
MW532.73 g/mol
LogP9.18
Rot. Bonds14

About 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide

4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide (PubChem CID 143013733) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
PubChem CID143013733
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC Name4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
SMILESC=C(Nc1ccc(Oc2cccc(CNC(=O)c3ccc(CCCC)cc3)c2)cc1)c1ccc(CCCC)cc1
InChIInChI=1S/C36H40N2O2/c1-4-6-9-28-13-17-31(18-14-28)27(3)38-33-21-23-34(24-22-33)40-35-12-8-11-30(25-35)26-37-36(39)32-19-15-29(16-20-32)10-7-5-2/h8,11-25,38H,3-7,9-10,26H2,1-2H3,(H,37,39)
InChIKeyLSTVRSSNYRASIN-UHFFFAOYSA-N
XLogP9.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetamido-N-[(3-phenoxyphenyl)methyl]benzamide
CID 39022053
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
N-(4-butylphenyl)-4-(4-methylphenoxy)benzamide
CID 16651108
4-butyl-N-[4-(4-cyanophenoxy)phenyl]benzamide
CID 44723465
N-benzyl-3-[2-(4-butylanilino)-2-oxoethoxy]benzamide
CID 7492302
4-[4-[2-(hydroxyamino)-2-(3-phenoxyphenyl)ethyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155425
4-(benzenesulfonamido)-N-[(3-butoxyphenyl)methyl]benzamide
CID 60517147
2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide
CID 143961008
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide?
The IUPAC name of 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide (CID 143013733) is 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide?
The canonical SMILES for 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide is C=C(Nc1ccc(Oc2cccc(CNC(=O)c3ccc(CCCC)cc3)c2)cc1)c1ccc(CCCC)cc1.
What is the InChIKey of 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide?
The InChIKey is LSTVRSSNYRASIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-4-6-9-28-13-17-31(18-14-28)27(3)38-33-21-23-34(24-22-33)40-35-12-8-11-30(25-35)26-37-36(39)32-19-15-29(16-20-32)10-7-5-2/h8,11-25,38H,3-7,9-10,26H2,1-2H3,(H,37,39).
What are the key properties of 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide?
4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide has a molecular weight of 532.73 g/mol, XLogP of 9.18, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 143013733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).