N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide

C25H29FN2O4 — CID 87590649

IUPACN-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OCCF)ccc2cc(C(=O)Nc3ccc(CN(C)CC)cc3)c(=O)oc12
InChIInChI=1S/C25H29FN2O4/c1-4-6-20-22(31-14-13-26)12-9-18-15-21(25(30)32-23(18)20)24(29)27-19-10-7-17(8-11-19)16-28(3)5-2/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,27,29)
InChIKeyQCUIMXNZDTXMLR-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.80
Rot. Bonds10

About N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide

N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide (PubChem CID 87590649) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide
PubChem CID87590649
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC NameN-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide
SMILESCCCc1c(OCCF)ccc2cc(C(=O)Nc3ccc(CN(C)CC)cc3)c(=O)oc12
InChIInChI=1S/C25H29FN2O4/c1-4-6-20-22(31-14-13-26)12-9-18-15-21(25(30)32-23(18)20)24(29)27-19-10-7-17(8-11-19)16-28(3)5-2/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,27,29)
InChIKeyQCUIMXNZDTXMLR-UHFFFAOYSA-N
XLogP4.80
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxylic acid
CID 86637436
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
7-ethoxy-N-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 87601465
N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 173114860
N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87684672
N-(2-chloro-5-fluoro-3-pyridinyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52931728
N-(4-hydroxy-2-methylphenyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932448
N-[4-[[acetyl(methyl)amino]methyl]phenyl]-7-methoxy-2-oxo-8-propan-2-yloxychromene-3-carboxamide
CID 87679955

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide?
The IUPAC name of N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide (CID 87590649) is N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide.
What is the SMILES notation for N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide?
The canonical SMILES for N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide is CCCc1c(OCCF)ccc2cc(C(=O)Nc3ccc(CN(C)CC)cc3)c(=O)oc12.
What is the InChIKey of N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide?
The InChIKey is QCUIMXNZDTXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-4-6-20-22(31-14-13-26)12-9-18-15-21(25(30)32-23(18)20)24(29)27-19-10-7-17(8-11-19)16-28(3)5-2/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,27,29).
What are the key properties of N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide?
N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethyl(methyl)amino]methyl]phenyl]-7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxamide is sourced from PubChem (CID 87590649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).