4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H22N2O4 — CID 122011260

IUPAC4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)NC1CCC(C(=O)O)CC1)c1cc2ccccc2o1
InChIInChI=1S/C18H22N2O4/c1-11(16-10-13-4-2-3-5-15(13)24-16)19-18(23)20-14-8-6-12(7-9-14)17(21)22/h2-5,10-12,14H,6-9H2,1H3,(H,21,22)(H2,19,20,23)/t11-,12?,14?/m0/s1
InChIKeyZUESFJRTRKUCID-DCBWTQNWSA-N
MW330.38 g/mol
LogP3.44
Rot. Bonds4

About 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122011260) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122011260
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESC[C@H](NC(=O)NC1CCC(C(=O)O)CC1)c1cc2ccccc2o1
InChIInChI=1S/C18H22N2O4/c1-11(16-10-13-4-2-3-5-15(13)24-16)19-18(23)20-14-8-6-12(7-9-14)17(21)22/h2-5,10-12,14H,6-9H2,1H3,(H,21,22)(H2,19,20,23)/t11-,12?,14?/m0/s1
InChIKeyZUESFJRTRKUCID-DCBWTQNWSA-N
XLogP3.44
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011259
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133281
N-[1-(1-benzofuran-2-yl)ethyl]cyclopropanamine
CID 18071242
4-[1-(5-phenyl-1,3-oxazol-2-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122003208
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea
CID 138018771
N-(4-aminocyclohexyl)-2-(1-benzofuran-2-yl)propanamide
CID 119476753
1-[1-(1-benzofuran-2-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 43061447
2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]propanediamide
CID 94056544
4-[[2-methyl-1-(3-methyl-1-benzofuran-2-yl)propyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122001879
1-cyclopropyl-3-(1-phenylethyl)urea
CID 42924486
N-[1-(1-benzofuran-2-yl)ethyl]-2-hydroxycyclopentane-1-carboxamide
CID 110013757

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122011260) is 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is C[C@H](NC(=O)NC1CCC(C(=O)O)CC1)c1cc2ccccc2o1.
What is the InChIKey of 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZUESFJRTRKUCID-DCBWTQNWSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(16-10-13-4-2-3-5-15(13)24-16)19-18(23)20-14-8-6-12(7-9-14)17(21)22/h2-5,10-12,14H,6-9H2,1H3,(H,21,22)(H2,19,20,23)/t11-,12?,14?/m0/s1.
What are the key properties of 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122011260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).