N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C28H31N3O5 — CID 652853

IUPACN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C28H31N3O5/c1-19-13-14-24(35-19)26(27(32)30-21-9-3-2-4-10-21)31(17-20-8-7-15-29-16-20)28(33)25-18-34-22-11-5-6-12-23(22)36-25/h5-8,11-16,21,25-26H,2-4,9-10,17-18H2,1H3,(H,30,32)
InChIKeyKTWRNXVBIBCYKP-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.34
Rot. Bonds7

About N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 652853) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID652853
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C28H31N3O5/c1-19-13-14-24(35-19)26(27(32)30-21-9-3-2-4-10-21)31(17-20-8-7-15-29-16-20)28(33)25-18-34-22-11-5-6-12-23(22)36-25/h5-8,11-16,21,25-26H,2-4,9-10,17-18H2,1H3,(H,30,32)
InChIKeyKTWRNXVBIBCYKP-UHFFFAOYSA-N
XLogP4.34
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174311
methyl 4-[2-(cyclohexylamino)-1-[2,3-dihydro-1,4-benzodioxine-3-carbonyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]benzoate
CID 3721006
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188472
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(3-methoxyphenyl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174225
(3R)-N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174287
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 23938361
(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144311
(3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174455
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174424
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188462
(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174447
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174426

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 652853) is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)C2COc3ccccc3O2)o1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is KTWRNXVBIBCYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-19-13-14-24(35-19)26(27(32)30-21-9-3-2-4-10-21)31(17-20-8-7-15-29-16-20)28(33)25-18-34-22-11-5-6-12-23(22)36-25/h5-8,11-16,21,25-26H,2-4,9-10,17-18H2,1H3,(H,30,32).
What are the key properties of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 652853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).