6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C25H32FN3O3 — CID 86896382

IUPAC6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1)CO2
InChIInChI=1S/C25H32FN3O3/c1-4-31-21-6-8-24-18(14-21)13-19(16-32-24)25(30)27-17(2)22-15-20(26)5-7-23(22)29-11-9-28(3)10-12-29/h5-8,14-15,17,19H,4,9-13,16H2,1-3H3,(H,27,30)
InChIKeyZTNXNEZNYMXMMC-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.40
Rot. Bonds6

About 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide

6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 86896382) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID86896382
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCOc1ccc2c(c1)CC(C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1)CO2
InChIInChI=1S/C25H32FN3O3/c1-4-31-21-6-8-24-18(14-21)13-19(16-32-24)25(30)27-17(2)22-15-20(26)5-7-23(22)29-11-9-28(3)10-12-29/h5-8,14-15,17,19H,4,9-13,16H2,1-3H3,(H,27,30)
InChIKeyZTNXNEZNYMXMMC-UHFFFAOYSA-N
XLogP3.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

6-ethoxy-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86897008
(2S,4S)-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylpiperidine-4-carboxamide
CID 120635063
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-(4-fluorophenyl)acetamide
CID 97088185
6-ethoxy-N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 120831058
1-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110922301
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-4-(methylamino)butanamide
CID 119902788
(2R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-methylsulfanylpropanamide
CID 94818363
N-[(1R)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 95689792
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053
(3R)-6-ethoxy-N-[(6R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95760026
N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 51105766
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 86896382) is 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is CCOc1ccc2c(c1)CC(C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1)CO2.
What is the InChIKey of 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZTNXNEZNYMXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-4-31-21-6-8-24-18(14-21)13-19(16-32-24)25(30)27-17(2)22-15-20(26)5-7-23(22)29-11-9-28(3)10-12-29/h5-8,14-15,17,19H,4,9-13,16H2,1-3H3,(H,27,30).
What are the key properties of 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-[1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 86896382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).