N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

C27H28N2O5 — CID 3191266

IUPACN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H28N2O5/c1-18-9-11-19(12-10-18)25(26(30)28-20-6-3-2-4-7-20)29(27(31)23-8-5-15-32-23)21-13-14-22-24(16-21)34-17-33-22/h5,8-16,20,25H,2-4,6-7,17H2,1H3,(H,28,30)
InChIKeyJCXGJSOBIROKON-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.15
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 3191266) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID3191266
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H28N2O5/c1-18-9-11-19(12-10-18)25(26(30)28-20-6-3-2-4-7-20)29(27(31)23-8-5-15-32-23)21-13-14-22-24(16-21)34-17-33-22/h5,8-16,20,25H,2-4,6-7,17H2,1H3,(H,28,30)
InChIKeyJCXGJSOBIROKON-UHFFFAOYSA-N
XLogP5.15
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]furan-2-carboxamide
CID 3196461
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]furan-2-carboxamide
CID 3196538
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 25311435
N-(1,3-benzodioxol-5-yl)-N-[(1R)-2-(cyclopentylamino)-1-(3-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469243
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 1469055
N-[(1S)-2-(cyclopentylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 1469280
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196936
N-[(1S)-2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 1469017
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 3191332
2-[1,3-benzodioxol-5-yl-(2-thiophen-2-ylacetyl)amino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 3190974
N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 3196499
N-[2-[1,3-benzodioxol-5-yl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 4988120

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide (CID 3191266) is N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is Cc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is JCXGJSOBIROKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-9-11-19(12-10-18)25(26(30)28-20-6-3-2-4-7-20)29(27(31)23-8-5-15-32-23)21-13-14-22-24(16-21)34-17-33-22/h5,8-16,20,25H,2-4,6-7,17H2,1H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3191266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).