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

C27H30N2O6 — CID 3188472

IUPACN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C27H30N2O6/c1-18-13-14-23(34-18)25(26(30)28-19-8-3-2-4-9-19)29(16-20-10-7-15-32-20)27(31)24-17-33-21-11-5-6-12-22(21)35-24/h5-7,10-15,19,24-25H,2-4,8-9,16-17H2,1H3,(H,28,30)
InChIKeyAJBIHCPKMNRYIF-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.54
Rot. Bonds7

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

N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188472) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3188472
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC NameN-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1
InChIInChI=1S/C27H30N2O6/c1-18-13-14-23(34-18)25(26(30)28-19-8-3-2-4-9-19)29(16-20-10-7-15-32-20)27(31)24-17-33-21-11-5-6-12-22(21)35-24/h5-7,10-15,19,24-25H,2-4,8-9,16-17H2,1H3,(H,28,30)
InChIKeyAJBIHCPKMNRYIF-UHFFFAOYSA-N
XLogP4.54
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174161
(3R)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174370
methyl 4-[(1S)-2-(cyclohexylamino)-1-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]benzoate
CID 1174477
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 652853
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188407
(3R)-N-[(1S)-2-(cyclopentylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144334
(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
(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
(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-(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-benzyl-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174287

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188472) is N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-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-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)C2COc3ccccc3O2)o1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AJBIHCPKMNRYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18-13-14-23(34-18)25(26(30)28-19-8-3-2-4-9-19)29(16-20-10-7-15-32-20)27(31)24-17-33-21-11-5-6-12-22(21)35-24/h5-7,10-15,19,24-25H,2-4,8-9,16-17H2,1H3,(H,28,30).
What are the key properties of N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.54, 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-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).