N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane

C37H48N2O3 — CID 145157018

IUPACN-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane
SMILESCC.CCCC(=O)C1CCC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(NC)cc3)cc2)c1
InChIInChI=1S/C35H42N2O3.C2H6/c1-3-8-33(38)32-22-21-31(32)28-11-7-12-30(23-28)37(34(39)26-9-5-4-6-10-26)35(40)27-15-13-24(14-16-27)25-17-19-29(36-2)20-18-25;1-2/h7,11-20,23,26,31-32,35-36,40H,3-6,8-10,21-22H2,1-2H3;1-2H3
InChIKeyYGRPKPMOZJSLLC-UHFFFAOYSA-N
MW568.80 g/mol
LogP8.89
Rot. Bonds10

About N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane

N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane (PubChem CID 145157018) has the molecular formula C37H48N2O3 and a molecular weight of 568.80 g/mol. Its IUPAC name is N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane.

Molecular Properties

Compound NameN-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane
PubChem CID145157018
Molecular FormulaC37H48N2O3
Molecular Weight568.80 g/mol
Exact Mass568.37
IUPAC NameN-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane
SMILESCC.CCCC(=O)C1CCC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(NC)cc3)cc2)c1
InChIInChI=1S/C35H42N2O3.C2H6/c1-3-8-33(38)32-22-21-31(32)28-11-7-12-30(23-28)37(34(39)26-9-5-4-6-10-26)35(40)27-15-13-24(14-16-27)25-17-19-29(36-2)20-18-25;1-2/h7,11-20,23,26,31-32,35-36,40H,3-6,8-10,21-22H2,1-2H3;1-2H3
InChIKeyYGRPKPMOZJSLLC-UHFFFAOYSA-N
XLogP8.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane?
The IUPAC name of N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane (CID 145157018) is N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane.
What is the SMILES notation for N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane?
The canonical SMILES for N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane is CC.CCCC(=O)C1CCC1c1cccc(N(C(=O)C2CCCCC2)C(O)c2ccc(-c3ccc(NC)cc3)cc2)c1.
What is the InChIKey of N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane?
The InChIKey is YGRPKPMOZJSLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O3.C2H6/c1-3-8-33(38)32-22-21-31(32)28-11-7-12-30(23-28)37(34(39)26-9-5-4-6-10-26)35(40)27-15-13-24(14-16-27)25-17-19-29(36-2)20-18-25;1-2/h7,11-20,23,26,31-32,35-36,40H,3-6,8-10,21-22H2,1-2H3;1-2H3.
What are the key properties of N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane?
N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane has a molecular weight of 568.80 g/mol, XLogP of 8.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-butanoylcyclobutyl)phenyl]-N-[hydroxy-[4-[4-(methylamino)phenyl]phenyl]methyl]cyclohexanecarboxamide;ethane is sourced from PubChem (CID 145157018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).