2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide

C25H27IN6O2 — CID 136595939

IUPAC2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\NC)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(CI)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C25H27IN6O2/c1-14-9-17(23(27-2)28-3)11-19-22(14)32-24(31-19)21-18(7-8-29-25(21)34)30-13-20(33)16-6-4-5-15(10-16)12-26/h4-11,20,33H,12-13H2,1-3H3,(H,27,28)(H,31,32)(H2,29,30,34)
InChIKeyDRSGWXHUEWWQHU-UHFFFAOYSA-N
MW570.44 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide

2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide (PubChem CID 136595939) has the molecular formula C25H27IN6O2 and a molecular weight of 570.44 g/mol. Its IUPAC name is 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
PubChem CID136595939
Molecular FormulaC25H27IN6O2
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide
SMILESC/N=C(\NC)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(CI)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C25H27IN6O2/c1-14-9-17(23(27-2)28-3)11-19-22(14)32-24(31-19)21-18(7-8-29-25(21)34)30-13-20(33)16-6-4-5-15(10-16)12-26/h4-11,20,33H,12-13H2,1-3H3,(H,27,28)(H,31,32)(H2,29,30,34)
InChIKeyDRSGWXHUEWWQHU-UHFFFAOYSA-N
XLogP3.90
TPSA118.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide (CID 136595939) is 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide is C/N=C(\NC)c1cc(C)c2nc(-c3c(NCC(O)c4cccc(CI)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide?
The InChIKey is DRSGWXHUEWWQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN6O2/c1-14-9-17(23(27-2)28-3)11-19-22(14)32-24(31-19)21-18(7-8-29-25(21)34)30-13-20(33)16-6-4-5-15(10-16)12-26/h4-11,20,33H,12-13H2,1-3H3,(H,27,28)(H,31,32)(H2,29,30,34).
What are the key properties of 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide?
2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide has a molecular weight of 570.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-hydroxy-2-[3-(iodomethyl)phenyl]ethyl]amino]-2-oxo-1H-pyridin-3-yl]-N,N',7-trimethyl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 136595939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).