N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

C32H36N2O5 — CID 166437156

IUPACN-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C#Cc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H36N2O5/c1-6-7-11-20-33-32(36)30(25-17-14-23(2)15-18-25)34(29(35)19-16-24-12-9-8-10-13-24)26-21-27(37-3)31(39-5)28(22-26)38-4/h8-10,12-15,17-18,21-22,30H,6-7,11,20H2,1-5H3,(H,33,36)
InChIKeyGSNILXNGZIRWML-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.45
Rot. Bonds11

About N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide

N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (PubChem CID 166437156) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
PubChem CID166437156
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC NameN-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide
SMILESCCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C#Cc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C32H36N2O5/c1-6-7-11-20-33-32(36)30(25-17-14-23(2)15-18-25)34(29(35)19-16-24-12-9-8-10-13-24)26-21-27(37-3)31(39-5)28(22-26)38-4/h8-10,12-15,17-18,21-22,30H,6-7,11,20H2,1-5H3,(H,33,36)
InChIKeyGSNILXNGZIRWML-UHFFFAOYSA-N
XLogP5.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide (CID 166437156) is N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C#Cc1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
The InChIKey is GSNILXNGZIRWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-6-7-11-20-33-32(36)30(25-17-14-23(2)15-18-25)34(29(35)19-16-24-12-9-8-10-13-24)26-21-27(37-3)31(39-5)28(22-26)38-4/h8-10,12-15,17-18,21-22,30H,6-7,11,20H2,1-5H3,(H,33,36).
What are the key properties of N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide?
N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide has a molecular weight of 528.65 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-3-phenyl-N-(3,4,5-trimethoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 166437156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).