acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide

C22H27N5O4 — CID 11201101

IUPACacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H23N5O2.C2H4O2/c1-3-27-17(19-24-15-6-4-5-7-16(15)25(19)2)20(26)23-12-13-8-10-14(11-9-13)18(21)22;1-2(3)4/h4-11,17H,3,12H2,1-2H3,(H3,21,22)(H,23,26);1H3,(H,3,4)
InChIKeyYSHSLYCNLDYWEN-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.34
Rot. Bonds7

About acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide

acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide (PubChem CID 11201101) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound Nameacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
PubChem CID11201101
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nameacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H23N5O2.C2H4O2/c1-3-27-17(19-24-15-6-4-5-7-16(15)25(19)2)20(26)23-12-13-8-10-14(11-9-13)18(21)22;1-2(3)4/h4-11,17H,3,12H2,1-2H3,(H3,21,22)(H,23,26);1H3,(H,3,4)
InChIKeyYSHSLYCNLDYWEN-UHFFFAOYSA-N
XLogP2.34
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.34
H-Bond Donors ≤ 54
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 acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide?
The IUPAC name of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide (CID 11201101) is acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide?
The canonical SMILES for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2nc3ccccc3n2C)cc1.
What is the InChIKey of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide?
The InChIKey is YSHSLYCNLDYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C2H4O2/c1-3-27-17(19-24-15-6-4-5-7-16(15)25(19)2)20(26)23-12-13-8-10-14(11-9-13)18(21)22;1-2(3)4/h4-11,17H,3,12H2,1-2H3,(H3,21,22)(H,23,26);1H3,(H,3,4).
What are the key properties of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide?
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 11201101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).