2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride

C16H15ClN4O4 — CID 141213994

IUPAC2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride
SMILESCl.O=C(Cc1nc2ccccc2[nH]1)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C16H14N4O4.ClH/c21-12-6-5-9(15(23)16(12)24)8-17-20-14(22)7-13-18-10-3-1-2-4-11(10)19-13;/h1-6,8,21,23-24H,7H2,(H,18,19)(H,20,22);1H
InChIKeyCYIWWPJEKFHTIS-UHFFFAOYSA-N
MW362.77 g/mol
LogP1.79
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride

2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride (PubChem CID 141213994) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride
PubChem CID141213994
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride
SMILESCl.O=C(Cc1nc2ccccc2[nH]1)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C16H14N4O4.ClH/c21-12-6-5-9(15(23)16(12)24)8-17-20-14(22)7-13-18-10-3-1-2-4-11(10)19-13;/h1-6,8,21,23-24H,7H2,(H,18,19)(H,20,22);1H
InChIKeyCYIWWPJEKFHTIS-UHFFFAOYSA-N
XLogP1.79
TPSA130.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135647103
2-(1H-benzimidazol-2-yl)-N-(pyridin-3-ylmethylideneamino)acetamide
CID 764281
2-(1H-benzimidazol-2-yl)acetate
CID 6955878
2-(1H-benzimidazol-2-yl)-N-butylacetamide
CID 3852846
2-naphthalen-2-yloxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 171978736
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-iodophenyl)methylideneamino]acetamide
CID 1202097
[[2-(1H-benzimidazol-2-yl)acetyl]amino]methylphosphonic acid
CID 139908110
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1365966
2-(1H-benzimidazol-2-yl)-N-pentylacetamide
CID 67833301
N,N'-bis[(1-hydroxynaphthalen-2-yl)methylideneamino]pentanediamide
CID 4547663
N-[(1-hydroxynaphthalen-2-yl)methylideneamino]-3-methylbutanamide
CID 5177464
N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]-3-methylbutanamide
CID 135752096

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride (CID 141213994) is 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride is Cl.O=C(Cc1nc2ccccc2[nH]1)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride?
The InChIKey is CYIWWPJEKFHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4.ClH/c21-12-6-5-9(15(23)16(12)24)8-17-20-14(22)7-13-18-10-3-1-2-4-11(10)19-13;/h1-6,8,21,23-24H,7H2,(H,18,19)(H,20,22);1H.
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride?
2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride has a molecular weight of 362.77 g/mol, XLogP of 1.79, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride is sourced from PubChem (CID 141213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).