N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide

C25H29FN2O4 — CID 122658244

IUPACN-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
SMILESCc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)NCC(N)=O)CC3)ccc2O1
InChIInChI=1S/C25H29FN2O4/c1-15-20(3-2-4-21(15)26)23-11-7-17-13-19(10-12-22(17)32-23)31-18-8-5-16(6-9-18)25(30)28-14-24(27)29/h2-4,10,12-13,16,18,23H,5-9,11,14H2,1H3,(H2,27,29)(H,28,30)
InChIKeyKCCKNAOUPNPDMV-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.74
Rot. Bonds6

About N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide

N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide (PubChem CID 122658244) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
PubChem CID122658244
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
SMILESCc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)NCC(N)=O)CC3)ccc2O1
InChIInChI=1S/C25H29FN2O4/c1-15-20(3-2-4-21(15)26)23-11-7-17-13-19(10-12-22(17)32-23)31-18-8-5-16(6-9-18)25(30)28-14-24(27)29/h2-4,10,12-13,16,18,23H,5-9,11,14H2,1H3,(H2,27,29)(H,28,30)
InChIKeyKCCKNAOUPNPDMV-UHFFFAOYSA-N
XLogP3.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 122658307
4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 122658367
4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 78319950
N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-2-methylsulfanylacetamide
CID 122658465
[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexanecarbonyl] 4-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxylate
CID 90390107
N-[4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]-3-methoxypropanamide
CID 122658397
N-[(2-ethylpyrazol-3-yl)methyl]-4-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide
CID 142771440
2-amino-N-[[4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexyl]methyl]acetamide
CID 122658347
4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(3-methoxypropyl)cyclohexan-1-amine
CID 122658257
4-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(1-methoxybutan-2-yl)cyclohexan-1-amine
CID 122658187
N-[[4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexyl]methyl]acetamide
CID 122658487
N-cyclopentyl-4-[[2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexan-1-amine
CID 122658252

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide (CID 122658244) is N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide is Cc1c(F)cccc1C1CCc2cc(OC3CCC(C(=O)NCC(N)=O)CC3)ccc2O1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
The InChIKey is KCCKNAOUPNPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-15-20(3-2-4-21(15)26)23-11-7-17-13-19(10-12-22(17)32-23)31-18-8-5-16(6-9-18)25(30)28-14-24(27)29/h2-4,10,12-13,16,18,23H,5-9,11,14H2,1H3,(H2,27,29)(H,28,30).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide?
N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[2-(3-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 122658244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).