3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid

C18H21N3O5 — CID 100992789

IUPAC3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23)
InChIKeyNRXPSPJQGUGCSJ-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.81
Rot. Bonds6

About 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid

3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 100992789) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
PubChem CID100992789
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1
InChIInChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23)
InChIKeyNRXPSPJQGUGCSJ-UHFFFAOYSA-N
XLogP1.81
TPSA129.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.81
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

3-[1-(furan-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875477
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
2-[1-[(4-carbamimidoylbenzoyl)carbamoyl]piperidin-4-yl]oxyacetic acid
CID 23370026
3-[1-(3-bromobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63871391
3-[1-(3-chlorobenzoyl)piperidin-4-yl]oxypropanoic acid
CID 63877037
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]benzenecarboximidamide
CID 82696529
3-[3-(5-carbamimidoyl-1-benzofuran-2-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 67593638
2-[[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 10573937
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
CID 67671771

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid (CID 100992789) is 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid is [H]/N=C(\N)c1ccc2oc(C(=O)N3CCC(OCCC(=O)O)CC3)cc2c1.
What is the InChIKey of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is NRXPSPJQGUGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-17(20)11-1-2-14-12(9-11)10-15(26-14)18(24)21-6-3-13(4-7-21)25-8-5-16(22)23/h1-2,9-10,13H,3-8H2,(H3,19,20)(H,22,23).
What are the key properties of 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 359.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-carbamimidoyl-1-benzofuran-2-carbonyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 100992789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).