methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate

C20H19N3O4 — CID 10642582

IUPACmethyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(CCC(=O)OC)cc3)cc2c1
InChIInChI=1S/C20H19N3O4/c1-26-18(24)9-4-12-2-6-15(7-3-12)23-20(25)17-11-14-10-13(19(21)22)5-8-16(14)27-17/h2-3,5-8,10-11H,4,9H2,1H3,(H3,21,22)(H,23,25)
InChIKeyMNTJHUWWUOFLFG-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate

methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate (PubChem CID 10642582) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
PubChem CID10642582
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Namemethyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(CCC(=O)OC)cc3)cc2c1
InChIInChI=1S/C20H19N3O4/c1-26-18(24)9-4-12-2-6-15(7-3-12)23-20(25)17-11-14-10-13(19(21)22)5-8-16(14)27-17/h2-3,5-8,10-11H,4,9H2,1H3,(H3,21,22)(H,23,25)
InChIKeyMNTJHUWWUOFLFG-UHFFFAOYSA-N
XLogP3.07
TPSA118.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.07
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

methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
2-[[5-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]oxy]acetic acid
CID 10641830
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
CID 22362448
5-methoxy-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 51432206
methyl 3-[[2-[4-(1-benzofuran-2-carbonylamino)phenyl]acetyl]amino]propanoate
CID 60572698
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]cyclohexyl] acetate
CID 67671771
methyl 3-[4-[[6-(4-carbamimidoylphenyl)pyridazin-3-yl]amino]phenyl]propanoate;hydrochloride
CID 19419798
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate (CID 10642582) is methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate is [H]/N=C(\N)c1ccc2oc(C(=O)Nc3ccc(CCC(=O)OC)cc3)cc2c1.
What is the InChIKey of methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate?
The InChIKey is MNTJHUWWUOFLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-18(24)9-4-12-2-6-15(7-3-12)23-20(25)17-11-14-10-13(19(21)22)5-8-16(14)27-17/h2-3,5-8,10-11H,4,9H2,1H3,(H3,21,22)(H,23,25).
What are the key properties of methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate?
methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate has a molecular weight of 365.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-carbamimidoyl-1-benzofuran-2-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 10642582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).