4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

C20H26N2O5 — CID 122001157

IUPAC4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2oc(C(C)NC(=O)NC3CCC(C(=O)O)CC3)c(C)c2c1
InChIInChI=1S/C20H26N2O5/c1-11-16-10-15(26-3)8-9-17(16)27-18(11)12(2)21-20(25)22-14-6-4-13(5-7-14)19(23)24/h8-10,12-14H,4-7H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyYZQRUJCYGYGFSW-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.75
Rot. Bonds5

About 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122001157) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122001157
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc2oc(C(C)NC(=O)NC3CCC(C(=O)O)CC3)c(C)c2c1
InChIInChI=1S/C20H26N2O5/c1-11-16-10-15(26-3)8-9-17(16)27-18(11)12(2)21-20(25)22-14-6-4-13(5-7-14)19(23)24/h8-10,12-14H,4-7H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyYZQRUJCYGYGFSW-UHFFFAOYSA-N
XLogP3.75
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-[1-(3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxamide
CID 166532094
4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001879
N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119776161
2-amino-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]pentanamide;hydrochloride
CID 119319244
N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119776177
(2S,5R)-5-(aminomethyl)-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]oxolane-2-carboxamide
CID 120792334
1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 61282290
4-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122017282
1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532576
1-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-methylsulfonylcyclohexyl)urea
CID 166532648
1-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-[(1S)-1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 99804927
N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119776152

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122001157) is 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is COc1ccc2oc(C(C)NC(=O)NC3CCC(C(=O)O)CC3)c(C)c2c1.
What is the InChIKey of 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YZQRUJCYGYGFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-11-16-10-15(26-3)8-9-17(16)27-18(11)12(2)21-20(25)22-14-6-4-13(5-7-14)19(23)24/h8-10,12-14H,4-7H2,1-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122001157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).