N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C27H32N2O5 — CID 71540061

IUPACN-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCCNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C27H32N2O5/c1-5-28-13-6-14-33-24-12-10-20-16-22(27(32)34-25(20)18(24)4)29-26(31)21-9-11-23(30)19(15-21)8-7-17(2)3/h7,9-12,15-16,28,30H,5-6,8,13-14H2,1-4H3,(H,29,31)
InChIKeyXICNRCNRMHETNG-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.95
Rot. Bonds10

About N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 71540061) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID71540061
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCCNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C
InChIInChI=1S/C27H32N2O5/c1-5-28-13-6-14-33-24-12-10-20-16-22(27(32)34-25(20)18(24)4)29-26(31)21-9-11-23(30)19(15-21)8-7-17(2)3/h7,9-12,15-16,28,30H,5-6,8,13-14H2,1-4H3,(H,29,31)
InChIKeyXICNRCNRMHETNG-UHFFFAOYSA-N
XLogP4.95
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 71540061) is N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CCNCCCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C.
What is the InChIKey of N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is XICNRCNRMHETNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-5-28-13-6-14-33-24-12-10-20-16-22(27(32)34-25(20)18(24)4)29-26(31)21-9-11-23(30)19(15-21)8-7-17(2)3/h7,9-12,15-16,28,30H,5-6,8,13-14H2,1-4H3,(H,29,31).
What are the key properties of N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 464.56 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 71540061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).