[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate

C18H21N3O4 — CID 67671771

IUPAC[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(OC(C)=O)CC3)cc2c1
InChIInChI=1S/C18H21N3O4/c1-10(22)24-14-5-3-13(4-6-14)21-18(23)16-9-12-8-11(17(19)20)2-7-15(12)25-16/h2,7-9,13-14H,3-6H2,1H3,(H3,19,20)(H,21,23)
InChIKeyFDSAWNPIXKNEHI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.32
Rot. Bonds4

About [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate

[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate (PubChem CID 67671771) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
PubChem CID67671771
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(OC(C)=O)CC3)cc2c1
InChIInChI=1S/C18H21N3O4/c1-10(22)24-14-5-3-13(4-6-14)21-18(23)16-9-12-8-11(17(19)20)2-7-15(12)25-16/h2,7-9,13-14H,3-6H2,1H3,(H3,19,20)(H,21,23)
InChIKeyFDSAWNPIXKNEHI-UHFFFAOYSA-N
XLogP2.32
TPSA118.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 10573937
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
CID 10642582
2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
CID 10641830
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
5-chloro-N-cyclooctyl-1-benzofuran-2-carboxamide
CID 71662787
3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 100992789
ethyl 6-[[5-(C-ethoxycarbonimidoyl)-1-benzofuran-2-carbonyl]amino]hexanoate
CID 10595571
2-acetamidoacetic acid;2-[(E)-2-(5-carbamimidoyl-1-benzofuran-2-yl)ethenyl]-1-benzofuran-5-carboximidamide
CID 54604549
tert-butyl 2-[4-[[5-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]-1-benzofuran-2-carbonyl]amino]cyclohexyl]oxyacetate
CID 10768996
N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 175471553

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate?
The IUPAC name of [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate (CID 67671771) is [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate.
What is the SMILES notation for [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate?
The canonical SMILES for [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate is [H]/N=C(\N)c1ccc2oc(C(=O)NC3CCC(OC(C)=O)CC3)cc2c1.
What is the InChIKey of [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate?
The InChIKey is FDSAWNPIXKNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(22)24-14-5-3-13(4-6-14)21-18(23)16-9-12-8-11(17(19)20)2-7-15(12)25-16/h2,7-9,13-14H,3-6H2,1H3,(H3,19,20)(H,21,23).
What are the key properties of [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate?
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate has a molecular weight of 343.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate is sourced from PubChem (CID 67671771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).