2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

C25H23N5O4 — CID 10917479

IUPAC2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(OCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H23N5O4/c1-29-21-12-9-17(25(33)30(14-23(31)32)18-5-3-2-4-6-18)13-20(21)28-22(29)15-34-19-10-7-16(8-11-19)24(26)27/h2-13H,14-15H2,1H3,(H3,26,27)(H,31,32)
InChIKeyMADWRTMMMLKAEZ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.17
Rot. Bonds8

About 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (PubChem CID 10917479) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
PubChem CID10917479
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(OCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C25H23N5O4/c1-29-21-12-9-17(25(33)30(14-23(31)32)18-5-3-2-4-6-18)13-20(21)28-22(29)15-34-19-10-7-16(8-11-19)24(26)27/h2-13H,14-15H2,1H3,(H3,26,27)(H,31,32)
InChIKeyMADWRTMMMLKAEZ-UHFFFAOYSA-N
XLogP3.17
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (CID 10917479) is 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is [H]/N=C(\N)c1ccc(OCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The InChIKey is MADWRTMMMLKAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-29-21-12-9-17(25(33)30(14-23(31)32)18-5-3-2-4-6-18)13-20(21)28-22(29)15-34-19-10-7-16(8-11-19)24(26)27/h2-13H,14-15H2,1H3,(H3,26,27)(H,31,32).
What are the key properties of 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(4-carbamimidoylphenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is sourced from PubChem (CID 10917479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).