5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C22H26N2O5 — CID 119222065

IUPAC5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cccc(NC(=O)C3CCCCC3)c2)cc1C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14-19(22(27)28)12-18(29-14)13-24(2)21(26)16-9-6-10-17(11-16)23-20(25)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyUCJYUSLTRACJNN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.08
Rot. Bonds6

About 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222065) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222065
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2cccc(NC(=O)C3CCCCC3)c2)cc1C(=O)O
InChIInChI=1S/C22H26N2O5/c1-14-19(22(27)28)12-18(29-14)13-24(2)21(26)16-9-6-10-17(11-16)23-20(25)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,23,25)(H,27,28)
InChIKeyUCJYUSLTRACJNN-UHFFFAOYSA-N
XLogP4.08
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[3-(methanesulfonamido)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 75429210
3-(cyclohexanecarbonylamino)-N,N-dimethylbenzamide
CID 17231797
3-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 29331430
5-[[[3-(cyclopropylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222473
3-(cyclohexanecarbonylamino)-N-methyl-N-phenylbenzamide
CID 17227771
5-[[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222188
5-[[(3-ethylsulfonylbenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523015
3-(cyclohexanecarbonylamino)-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzamide
CID 46443051
3-(cyclopropanecarbonylamino)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 36784446
(2S)-N-[3-[furan-2-ylmethyl(methyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94020588
3-(cyclohexanecarbonylamino)-N-(2-methoxyethyl)benzamide
CID 17218956
5-[[[3-acetamido-5-(trifluoromethyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120523050

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222065) is 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2cccc(NC(=O)C3CCCCC3)c2)cc1C(=O)O.
What is the InChIKey of 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is UCJYUSLTRACJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14-19(22(27)28)12-18(29-14)13-24(2)21(26)16-9-6-10-17(11-16)23-20(25)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13H2,1-2H3,(H,23,25)(H,27,28).
What are the key properties of 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(cyclohexanecarbonylamino)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).