N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide

C25H30N2O6 — CID 118727369

IUPACN-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C25H30N2O6/c1-4-27(16-17-9-5-6-10-21(17)32-3)12-8-7-11-26-25(30)23-15-20(29)24-19(28)13-18(31-2)14-22(24)33-23/h5-6,9-10,13-15,28H,4,7-8,11-12,16H2,1-3H3,(H,26,30)
InChIKeyZYMJMLHCBBBITB-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.55
Rot. Bonds11

About N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide

N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 118727369) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
PubChem CID118727369
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC NameN-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide
SMILESCCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC
InChIInChI=1S/C25H30N2O6/c1-4-27(16-17-9-5-6-10-21(17)32-3)12-8-7-11-26-25(30)23-15-20(29)24-19(28)13-18(31-2)14-22(24)33-23/h5-6,9-10,13-15,28H,4,7-8,11-12,16H2,1-3H3,(H,26,30)
InChIKeyZYMJMLHCBBBITB-UHFFFAOYSA-N
XLogP3.55
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide (CID 118727369) is N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide is CCN(CCCCNC(=O)c1cc(=O)c2c(O)cc(OC)cc2o1)Cc1ccccc1OC.
What is the InChIKey of N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
The InChIKey is ZYMJMLHCBBBITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-27(16-17-9-5-6-10-21(17)32-3)12-8-7-11-26-25(30)23-15-20(29)24-19(28)13-18(31-2)14-22(24)33-23/h5-6,9-10,13-15,28H,4,7-8,11-12,16H2,1-3H3,(H,26,30).
What are the key properties of N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide?
N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5-hydroxy-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 118727369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).