5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide

C28H43N3O4 — CID 174280048

IUPAC5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide
SMILESCCCCN(CC)CCNc1ccc(C)c(C(=O)NC(C)c2cc(OC)cc(OCCOC)c2)c1
InChIInChI=1S/C28H43N3O4/c1-7-9-13-31(8-2)14-12-29-24-11-10-21(3)27(19-24)28(32)30-22(4)23-17-25(34-6)20-26(18-23)35-16-15-33-5/h10-11,17-20,22,29H,7-9,12-16H2,1-6H3,(H,30,32)
InChIKeyYJLVLEPQFXRPRV-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.05
Rot. Bonds16

About 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide

5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide (PubChem CID 174280048) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide
PubChem CID174280048
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Name5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide
SMILESCCCCN(CC)CCNc1ccc(C)c(C(=O)NC(C)c2cc(OC)cc(OCCOC)c2)c1
InChIInChI=1S/C28H43N3O4/c1-7-9-13-31(8-2)14-12-29-24-11-10-21(3)27(19-24)28(32)30-22(4)23-17-25(34-6)20-26(18-23)35-16-15-33-5/h10-11,17-20,22,29H,7-9,12-16H2,1-6H3,(H,30,32)
InChIKeyYJLVLEPQFXRPRV-UHFFFAOYSA-N
XLogP5.05
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide (CID 174280048) is 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide is CCCCN(CC)CCNc1ccc(C)c(C(=O)NC(C)c2cc(OC)cc(OCCOC)c2)c1.
What is the InChIKey of 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide?
The InChIKey is YJLVLEPQFXRPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-7-9-13-31(8-2)14-12-29-24-11-10-21(3)27(19-24)28(32)30-22(4)23-17-25(34-6)20-26(18-23)35-16-15-33-5/h10-11,17-20,22,29H,7-9,12-16H2,1-6H3,(H,30,32).
What are the key properties of 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide?
5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide has a molecular weight of 485.67 g/mol, XLogP of 5.05, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[butyl(ethyl)amino]ethylamino]-N-[1-[3-methoxy-5-(2-methoxyethoxy)phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 174280048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).